CAS 10540-29-1|CAS 13002-65-8|{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine|{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine|[Z]-1-[p-Dimethylaminoethoxyphenyl]-1,2-diphen...

基本信息

化学结构

分子式

C₂₆H₂₉NO

分子量

371.51456

精确质量

371.22491455

电荷

InChI

InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3

InChIKey

NKANXQFJJICGDU-UHFFFAOYSA-N

Canonic Smiles

CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1

Isomeric Smiles

CC/C(=C(/c1ccccc1)\c1ccc(OCCN(C)C)cc1)/c1ccccc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.2851102

LogD (pH = 7.4)

4.971639

Log P

6.351222

摩尔折射率

128.4308

极化性

46.4946

极化表面积

12.47

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC传统名

{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine trans-tamoxifen

IUPAC标准名

{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine (2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine

别名

[Z]-1-[p-Dimethylaminoethoxyphenyl]-1,2-diphenyl-1-buteneTAMOXIFEN FREE BASE(Z)-1-(p-Dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butenetrans-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethylamine(Z)-1-(对二甲基氨基乙氧基苯基)-1,2-二苯基-1-丁烯(Z)-2-[4-(1,2-二苯基-1-丁烯)苯氧基]-N,N-二甲基乙胺他莫昔芬Tamoxifen2-[p-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-ethylamine{2-[4-(1,2-diphenylbut-1-en-1-yl)phenoxy]ethyl}dimethylamine2-[4-[(1E)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-ethanaminecis-Tamoxifen(E)-Tamoxifen

名称和标识

数据登录号

CAS号

EC号

PubChem SID

PubChem CID

MDL号