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

• ChemBase编号: 167806
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
• InChI: InChI=1S/C26H29NO3/c1-4-25(19-5-11-22(28)12-6-19)26(20-7-13-23(29)14-8-20)21-9-15-24(16-10-21)30-18-17-27(2)3/h5-16,28-29H,4,17-18H2,1-3H3
• InChIKey: IDGYIEFKHBMNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-hydroxyphenyl)but-1-en-1-yl)phenol
• IUPAC传统名: 4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-(4-hydroxyphenyl)but-1-en-1-yl)phenol
• 别名: (E)-4,4'-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-ethyl-1,2-ethenediyl]bisphenol; (E/Z)-4,4'-Dihydroxy Tamoxifen

登记号

• PubChem SID: 162261939
• PubChem CID: 46885975

理论计算性质

• Acid pKa: 9.194057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6827857
• LogD (pH = 7.4): 4.363026
• Log P: 5.2472816
• 摩尔折射率: 132.3926 cm^3
• 极化性: 47.59654 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D452710

A Tamoxifen analog. A triphenylalkene derivative.