N-[(4-methoxyphenyl)methyl]-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 375218
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1ccc(cc1)OC)COc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C29H29N3O4/c1-20-7-11-25(12-8-20)36-19-26-28(29(34)31-17-22-9-13-24(35-3)14-10-22)27(33)16-21(2)32(26)18-23-6-4-5-15-30-23/h4-16H,17-19H2,1-3H3,(H,31,34)
• InChIKey: MOPOUKGFKAGBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.730703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0032916
• LogD (pH = 7.4): 4.020436
• Log P: 4.020659
• 摩尔折射率: 141.1966 cm^3
• 极化性: 53.192448 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.39
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8