2-[benzyl(methyl)amino]-2-phenylbutyl 3,4,5-trimethoxybenzoate

• ChemBase编号: 161478
• 分子式: C28H33NO5
• 平均质量: 463.56532
• 单一同位素质量: 463.23587316
• SMILES: c1(c(c(cc(c1)C(=O)OCC(c1ccccc1)(N(Cc1ccccc1)C)CC)OC)OC)OC
• Canonical SMILES: CCC(N(Cc1ccccc1)C)(c1ccccc1)COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H33NO5/c1-6-28(23-15-11-8-12-16-23,29(2)19-21-13-9-7-10-14-21)20-34-27(30)22-17-24(31-3)26(33-5)25(18-22)32-4/h7-18H,6,19-20H2,1-5H3
• InChIKey: FTABTAJMFUXTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-2-phenylbutyl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 2-[benzyl(methyl)amino]-2-phenylbutyl 3,4,5-trimethoxybenzoate
• 别名: 3,4,5-Trimethoxybenzoic Acid 2-(N-Benzyl-methylamino)-2-phenylbutyl Ester; N-Benzyl N-Monodesmethyltrimebutine; N-Benzyl N-Demethyl Trimebutine

登记号

• PubChem SID: 162255613
• PubChem CID: 71313799

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8462124
• LogD (pH = 7.4): 4.5661106
• Log P: 5.834166
• 摩尔折射率: 133.5496 cm^3
• 极化性: 52.224617 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane

详细说明

Toronto Research Chemicals - B234590

Intermediate in the preparation of Trimebutin metabolites.