3-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(2H5)but-1-en-1-yl]phenol

• ChemBase编号: 166499
• 分子式: C25H27NO2
• 平均质量: 373.48738
• 单一同位素质量: 373.20417911
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1cccc(c1)O)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1cccc(c1)O
• InChI: InChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+
• InChIKey: QPHNKIXIKDPNDI-OCOZRVBESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenol
• IUPAC传统名: 3-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenyl(^2H₅)but-1-en-1-yl]phenol
• 别名: 3-[(1E)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl-d5]-phenol; N-Desmethyldroloxifene-d5; K 106-d5; N-Desmethyl-3-hydroxytamoxifen-d5; N-Desmethyl Droloxifene-d5

登记号

• PubChem SID: 162260632
• PubChem CID: 46781172

理论计算性质

• Acid pKa: 9.104602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4975197
• LogD (pH = 7.4): 3.617716
• Log P: 4.913691
• 摩尔折射率: 125.117 cm^3
• 极化性: 45.192112 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

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 66-72°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D292027

A labelled metabolite of Droloxifene.

参考文献

• White, I., et al.: Carcinogenesis, 13, 2197 (1992)
• Poon, G., et al.: Drug Metab. Dispos., 21, 1119 (1992)
• Nickerson, D., et al.: Xenobiotica, 27, 257 (1992)