118457-15-1 (5-乙氧羰基-2-呋喃基溴化锌 溶液,(+)-Nebivolol)

CAS号:
118457-15-1
中文名称:
5-乙氧羰基-2-呋喃基溴化锌 溶液
英文名称:
(+)-Nebivolol
分子式:
C22H25F2NO4
分子量:
405.435013532639

5-乙氧羰基-2-呋喃基溴化锌 溶液(118457-15-1)名称与标识符

名称

中文别名:
(+)-奈比洛尔;5-乙氧羰基-2-呋喃基溴化锌 溶液;
英文别名:
(+)-Nebivolol;2H-1-Benzopyran-2-methanol,a,a'-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, (aR,a'R,2R,2'S...;(1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-({(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl}amino)ethanol;(aR,a,2R,2)-a,a[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];(aR,a’R,2R,2’S)-a,a’-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];d-Nebivolol;R-67138;(S,R,R,R)-Nebivolol;Dexnebivolol;R 67138;(2R,2'S,αR,α'R)-α,α'-[Iminobis(methylene)]bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol);(αR,α'R,2R,2'S)-α,α'-[IMinobis(Methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-Methanol];2H-1-Benzopyran-2-Methanol,a,a'-[iMinobis(Methylene)]bis[6-fluoro-3,4-dihydro-, (aR,a'R,2R,2'S)-;[2S,2'R,αR,α'R,(+)]-α,α'-[Iminobis(methylene)]bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol);(+)-RRRS-nebivolol;UNII-030Y90569U;dl-Nebivolol;Nebilet;AR,;NEBIVOLOL COMPONENT OF BYVALSON;R 67138;d-Nebivolol;(+)-Nebivolol; (S,R,R,R)-Nebivolol;BDBM50596182;030Y90569U;R 065824;CHEMBL3526436;(1R,1'R)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol};NEBIVOLOL [INN];2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-, (2R-(2R*(R*(R*(S*)))))-;DEXNEBIVOLOL [WHO-DD];(-)-Nebivolol;(1R)-2-(((2R)-2-((2S)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)-2-HYDROXYETHYL)AMINO)-1-((2R)-6-FLUORO-3,4-DIHYDRO-2H-CHROMEN-2-YL)ETHANOL;(+)-(S,R,R,R)-nebivolol;Bystolic;UNII-I43D0296P8;2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-, (2R*(R*(R*(S*))))-;SMR004703466;A inverted exclamation marka-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];2H-1-BENZOPYRAN-2-METHANOL, .ALPHA.,.ALPHA.'-(IMINOBIS(METHYLENE))BIS(6-FLUORO-3,4-DIHYDRO-, (.ALPHA.R,.ALPHA.'R,2R,2'S)-;R65,824;Lobivon;A inverted exclamation markaR,2R,2 inverted exclamation markaS)-;(+/-)-Nebivolol;BYVALSON COMPONENT NEBIVOLOL;(R)-1-((R)-6-fluorochroman-2-yl)-2-(((R)-2-((S)-6-fluorochroman-2-yl)-2-hydroxyethyl)amino)ethan-1-ol;AB01274797_02;BCP21038;NEBIVOLOL [WHO-DD];(1R)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;NEBIVOLOL [USAN];(;A,;[2S,alphaR,2'R,alpha'R]-alpha,alpha'-[imino-bis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];Vasoxen;NEBIVOLOL [MI];MLS006011743;R-65824;R-67145;AB01274797-01;NEBIVOLOL [VANDF];(.ALPHA.R,.ALPHA.'R,2R,2'S)-.ALPHA.,.ALPHA.'-(IMINOBIS(METHYLENE))BIS(6-FLUORO-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-METHANOL);I43D0296P8;Nobiten;Dexnebivolol [INN];ME-3255;AKOS005569513;rel-(alphaR,alpha'R,2R,2'S)-alpha,alpha'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];118457-14-0;AT27090;CHEBI:64021;SCHEMBL19864;2H-1-Benzopyran-2-methanol, alpha,alpha'-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-, (alphaR,alpha'R,2R,2'S)-rel-;Q27132971;(S,R,R,R)-alpha,alpha'-[iminobis(methylene)]bis(6-fluoro-3H,4H-dihydro-2H-1-benzopyran-2-methanol);J-003755;NEBIVOLOL [MART.];Nebivolol [USAN:INN:BAN];(+-)-Nebivolol;118457-15-1;KOHIRBRYDXPAMZ-YHBROIRLSA-N;Nebivolol;R-67138;R 67138;R67138; Dexnebivolol;BRD-K04956647-003-02-5;(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;BRD-K04956647-003-03-3;STK637549;SBI-0653874.0001;

标识符

InChIKey:
KOHIRBRYDXPAMZ-YHBROIRLSA-N
Inchi:
1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1
SMILES:
FC1C=CC2=C(C=1)CC[C@@H]([C@@H](CNC[C@H]([C@H]1CCC3C=C(C=CC=3O1)F)O)O)O2

5-乙氧羰基-2-呋喃基溴化锌 溶液(118457-15-1)物化性质

实验特性

  • LogP : 2.75450
  • PSA : 70.95000
  • 熔点 : 128-130 ºC
  • 溶解度 : Insuluble (2.6E-3 g/L) (25 ºC),
  • 密度 : 1.309±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 405.17500
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 6
  • 同位素质量 : 405.17516460g/mol
  • 重原子数量 : 29
  • 复杂度 : 483
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3
  • 拓扑分子极性表面积 : 71Ų

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