1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 531002
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C27H29N3O4/c1-19-8-10-20(11-9-19)15-28-26(32)23-17-29(16-21-6-5-7-22(14-21)34-2)18-24(25(23)31)27(33)30-12-3-4-13-30/h5-11,14,17-18H,3-4,12-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: AFLDLQJLHYFQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-(4-methylbenzyl)-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.964153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.098922
• LogD (pH = 7.4): 3.0989225
• Log P: 3.0989225
• 摩尔折射率: 131.6648 cm^3
• 极化性: 49.825897 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -6.5
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6