4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(2H3)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol

• ChemBase编号: 167804
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccc(cc1)O)/c1ccc(cc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C25H27NO3/c1-3-24(18-4-10-21(27)11-5-18)25(19-6-12-22(28)13-7-19)20-8-14-23(15-9-20)29-17-16-26-2/h4-15,26-28H,3,16-17H2,1-2H3/b25-24-
• InChIKey: JYBJJTCUEOUMEV-IZHYLOQSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(^2H₃)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol
• IUPAC传统名: 4-[(1Z)-2-(4-hydroxyphenyl)-1-(4-{2-[(^2H₃)methylamino]ethoxy}phenyl)but-1-en-1-yl]phenol
• 别名: (E/Z)-4’-Hydroxy Endoxifen-d3; (E/Z)-4,4'-Dihydroxy-N-desmethyl Tamoxifen-d3

登记号

• CAS号: 1246832-93-8
• PubChem SID: 162261937
• PubChem CID: 71316239

理论计算性质

• Acid pKa: 8.935458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1988993
• LogD (pH = 7.4): 3.3388212
• Log P: 4.5029316
• 摩尔折射率: 127.0979 cm^3
• 极化性: 45.75052 Å^3
• 极化表面积: 61.72 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 - D452702

A labelled Tamoxifen analog.