N3-[(4-methoxyphenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 849808
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N3O4/c1-25-23(29)20-15-27(13-12-17-6-4-3-5-7-17)16-21(22(20)28)24(30)26-14-18-8-10-19(31-2)11-9-18/h3-11,15-16H,12-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: LJGCJXWYNXXAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methoxyphenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(4-methoxyphenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-(4-methoxybenzyl)-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.822018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2446885
• LogD (pH = 7.4): 2.2446887
• Log P: 2.2446887
• 摩尔折射率: 118.9409 cm^3
• 极化性: 45.034733 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -6.14
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7