3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl prop-2-en-1-yl carbonate

• ChemBase编号: 159556
• 分子式: C30H33NO4
• 平均质量: 471.58732
• 单一同位素质量: 471.24095854
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1cccc(c1)OC(=O)OCC=C)OCCN(C)C
• Canonical SMILES: C=CCOC(=O)Oc1cccc(c1)/C(=C(/c1ccccc1)\CC)/c1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C30H33NO4/c1-5-20-34-30(32)35-27-14-10-13-25(22-27)29(28(6-2)23-11-8-7-9-12-23)24-15-17-26(18-16-24)33-21-19-31(3)4/h5,7-18,22H,1,6,19-21H2,2-4H3/b29-28+
• InChIKey: URCDUFVDCWHPCW-ZQHSETAFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl prop-2-en-1-yl carbonate
• IUPAC传统名: 3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl prop-2-en-1-yl carbonate
• 别名: Carbonic Acid 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-(1E)-buten-1-yl]phenyl 2-propen-1-yl Ester; (E)-4-Alloxycarboxyl Tamoxifen

登记号

• PubChem SID: 162253691
• PubChem CID: 71313030

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2430534
• LogD (pH = 7.4): 5.9296536
• Log P: 7.309024
• 摩尔折射率: 150.3495 cm^3
• 极化性: 54.939198 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - A575075

A derivative of Tamoxifen (T006000).