31477-60-8 (苯并吡喃,Centchroman)

苯并吡喃(31477-60-8)名称与标识符

名称

中文别名:
苯并吡喃;森可曼;西替考马;
英文别名:
Pyrrolidine,1-[2-[4-[(3R,4R)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl]phenoxy]ethyl]-,rel-;Centchroman;Centchroman-d6;Pyrrolidine,1-[2-[4-[(3R,4R)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl]...;3,4-trans-2,2-Dimethyl-3-phenyl-4-(p-(beta-pyrrolidinoethoxy)phenyl)-7-methoxychroman;3,4-Trans-2,2-dimethyl-3-phenyl-4-(p-(beta-pyrrolidinoethoxy)-phenyl)-7-methoxychroman;BRN 6075092;Compound 67;trans-1-(2-(p-(7-Methoxy-2,2-dimethyl-3-phenyl-4-chromanyl)phenoxy)ethyl)pyrrolidine;trans-2,2-Dimethyl-3-phenyl-4-(p-(beta-pyrrolidinoethoxy)phenyl)-7-methoxychroman;(trans)-1-[2-[p-(7-methoxy-2,2-dimethyl-3-phenyl-4-chromanyl)phenoxy]ethyl]pyrrolidine;3,4-trans-2,2-Dimethyl-3-phenyl-4-[p-(β-pyrrolidinoethoxy)phenyl]-7-methoxychroman;rel-1-[2-[4-[(3R,4R)-3,4-Dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl]phenoxy]ethyl]pyrrolidine;trans-Centchroman;D08301;NCGC00181100-01;Pyrrolidine, 1-(2-(4-((3S,4S)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)ethyl)-;UNII-V994WJY688;DTXSID6046844;SCHEMBL6863582;PYRROLIDINE, 1-(2-(4-(3,4-DIHYDRO-7-METHOXY-2,2-DIMETHYL-3-PHENYL-2H-1-BENZOPYRAN-4-YL)PHENOXY)ETHYL)-, (3S-TRANS)-;CHEMBL284200;Tox21_112716;NS00126802;V994WJY688;78994-25-9;Q7103387;REL-ORMELOXIFENE;Centron (TN);Cellulose Sulfate Gel;1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine;31477-60-8;AKOS040745284;Ormeloxifene;CAS-31477-60-8;D-CENTCHROMAN;DTXCID901473968;Ormeloxifene, (+)-;9032-43-3;1-(2-(4-((3S,4S)-3,4-DIHYDRO-7-METHOXY-2,2-DIMETHYL-3-PHENYL-2H-1-BENZOPYRAN-4-YL)PHENOXY)ETHYL)PYRROLIDINE;(+)-CENTCHROMAN;

标识符

MDL:
MFCD05662186
InChIKey:
XZEUAXYWNKYKPL-UHFFFAOYSA-N
Inchi:
InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
SMILES:
COC1C=CC2C(C(C(OC=2C=1)(C)C)C1C=CC=CC=1)C1C=CC(OCCN2CCCC2)=CC=1

苯并吡喃(31477-60-8)物化性质

实验特性

  • 折射率 : 1.6310 (estimate)
  • 沸点 : 563.39°C (rough estimate)
  • 熔点 : 99-101°
  • 密度 : 1.1065 (rough estimate)

计算特性

  • 精确分子量 : 457.26169398g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 7
  • 同位素质量 : 457.26169398g/mol
  • 重原子数量 : 34
  • 复杂度 : 619
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 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) : 6.2
  • 拓扑分子极性表面积 : 30.9Ų

苯并吡喃(31477-60-8)安全信息