86-80-6 (奎尼卡因,Ethanamine,2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-)

CAS号:
86-80-6
中文名称:
奎尼卡因
英文名称:
Ethanamine,2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-
分子式:
C17H24N2O
分子量:
272.385264396667

奎尼卡因(86-80-6)名称与标识符

名称

中文别名:
奎尼卡因;
英文别名:
Ethanamine,2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-;2-(3-butylisoquinolin-1-yl)oxy-N,N-dimethylethanamine;[2-(3-butyl-isoquinolin-1-yloxy)-ethyl]-dimethyl-amine;2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-ethanamine;3-Butyl-1-(2-dimethylamino-aethoxy)-isochinolin;3-butyl-1-(2-dimethylamino-ethoxy)-isoquinoline;Chinisocain;dimethisoquin;Histaderme;Isochinol;Prulantex;Pruralgan;Pruralgin;Quinisocain;Quinisocaine;Quinoleine;BRD-K73391359-003-03-7;3-Butyl-1-(2-dimethylaminoethoxy)isoquinoline;AO-080/43342670;EINECS 201-700-0;3-Butyl-1-[2-(dimethylamino)ethyl]isoquinoline;NSC-39695;2-(Dimethylamino)ethoxy-3-butyl-isoquinoline;CHEBI:93295;772EN3BH6I;CAS-2773-92-4;QUINISOCAINE [INN];NS00009314;QUINISOCAINE [WHO-DD];NCGC00016618-01;Q1478199;AB00514685;2-[(3-Butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine;5-21-03-00414 (Beilstein Handbook Reference);BPBio1_000660;Quotane;SCHEMBL8191;DTXSID8048525;DB13683;UNII-772EN3BH6I;Quinisocaine (INN);ISOQUINOLINE, 3-BUTYL-1-(2-(DIMETHYLAMINO)ETHOXY)-;Quinisocaine [INN:BAN];Prestwick1_000630;Prestwick3_000630;EX-A7590;BDBM50225699;NSC 39695;BSPBio_000600;Ethanamine, 2-[(3-butyl-1-isoquinolinyl)oxy]-N,N-dimethyl-;1-(2-Dimethylaminoethoxy)-3-butylisochinolin;Quinisocainum [INN-Latin];Prestwick2_000630;NSC39695;2-((3-Butylisoquinolin-1-yl)oxy)-N,N-dimethylethanamine;3-Butyl-1-[2-(dimethylamino)ethoxy]isoquinoline;NCGC00016618-02;1-(.beta.-Dimethylaminoethoxy)-3-N-butylisoquinoline;3-BUTYL-1-(2-(DIMETHYLAMINO)ETHOXY)ISOQUINOLINE;N-{2-[(3-butyl-1-isoquinolinyl)oxy]ethyl}-N,N-dimethylamine;WLN: T66 CNJ BO2N1&1 D4;CHEMBL127643;Ethanamine, 2-((3-butyl-1-isoquinolinyl)oxy)-N,N-dimethyl-;Isoquinoline, 3-butyl-1-[2-(dimethylamino)ethoxy]-;86-80-6;Quinisocaina;Kinisokain;quinolein;AKOS022143560;BRN 0018179;[2-(3-butylisoquinolyloxy)ethyl]dimethylamine;D08462;Quinisocaina [INN-Spanish];DIMETHISOQUIN [MI];2-[(3-Butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine #;Isoquinoline, 3-butyl-1-[2-(dimethylamino)ethyl]-;Quinisocainum;Prestwick0_000630;SPBio_002819;Chinisocainum;

标识符

InChIKey:
XNMYNYSCEJBRPZ-UHFFFAOYSA-N
Inchi:
1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
SMILES:
O(CCN(C)C)C1=C2C=CC=CC2=CC(CCCC)=N1

奎尼卡因(86-80-6)物化性质

实验特性

  • LogP : 3.51780
  • PSA : 25.36000
  • 折射率 : nD20 1.5486
  • 沸点 : bp3 155-157°
  • 熔点 : 146°C
  • 闪点 : 188.6°C
  • 密度 : 0.9848 (rough estimate)

计算特性

  • 精确分子量 : 272.18900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 7
  • 同位素质量 : 272.189
  • 重原子数量 : 20
  • 复杂度 : 270
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 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) : 4.2
  • 互变异构体数量 : 3
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 25.4A^2

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