(3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol

• ChemBase编号: 166550
• 分子式: C25H27NO2
• 平均质量: 373.48738
• 单一同位素质量: 373.20417911
• SMILES: c1cc(ccc1)/C(=C(\C(O)C)/c1ccccc1)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/C(O)C)/c1ccccc1
• InChI: InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/b25-24-
• InChIKey: GREXPZNIZPCGIV-IZHYLOQSSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-4-{4-[2-(methylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-ol
• IUPAC传统名: α-hydroxy-N-desmethyltamoxifen
• 别名: (βE)-α-Methyl-β-[[4-[2-(methylamino)ethoxy]phenyl]phenylmethylene]benzeneethanol; (E)-α-Methyl-β-[[4-[2-(methylamino)ethoxy]phenyl]phenylmethylene]benzeneethanol; N-Desmethyl (E)-α-Hydroxy Tamoxifen

登记号

• CAS号: 162070-61-3
• PubChem SID: 162260683
• PubChem CID: 10474509

理论计算性质

• Acid pKa: 14.803915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4858853
• LogD (pH = 7.4): 2.577763
• Log P: 4.659409
• 摩尔折射率: 124.7286 cm^3
• 极化性: 45.205246 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D292240

N-Desmethyl (E)-α-Hydroxy Tamoxifen is a N-demethylated, α-Hydroxyated metabolite of Tamoxifen (T006000).

参考文献

• Poon, G.K. et al.: Drug Metab.Dispos. 23,377 (1995)
• Teunissen, S.F. et al.: J. Pharmac. Biomed. Anal., 55, 518 (1995)
• Muerdter, T.E. et al.: Clin. Pharmacol. Therap., 89, 708 (1995)