tert-butyl N-(2-{4-[(1Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylcarbamate

• ChemBase编号: 162568
• 分子式: C30H35NO4
• 平均质量: 473.6032
• 单一同位素质量: 473.25660861
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCN(C(=O)OC(C)(C)C)C
• Canonical SMILES: CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C(=O)OC(C)(C)C)C)/c1ccccc1
• InChI: InChI=1S/C30H35NO4/c1-6-27(22-10-8-7-9-11-22)28(23-12-16-25(32)17-13-23)24-14-18-26(19-15-24)34-21-20-31(5)29(33)35-30(2,3)4/h7-19,32H,6,20-21H2,1-5H3/b28-27-
• InChIKey: YTOIZUSUOKWFEH-DQSJHHFOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-{4-[(1Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylcarbamate
• IUPAC传统名: tert-butyl N-(2-{4-[(1Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylcarbamate
• 别名: 4-[(E/Z)-1-[4-[N-Boc-2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol; N-Boc-N-desmethyl-4-hydroxy Tamoxifen (E/Z Mixture)

登记号

• PubChem SID: 162256703
• PubChem CID: 71314161

理论计算性质

• Acid pKa: 9.351565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.947741
• LogD (pH = 7.4): 6.943002
• Log P: 6.9478016
• 摩尔折射率: 150.1121 cm^3
• 极化性: 54.710014 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - B646330

A protected Tamoxifen (T006000) metabolite.