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

• ChemBase编号: 547079
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O3/c1-17-8-10-19(11-9-17)14-26-24(30)21-16-27(13-12-18-6-4-3-5-7-18)15-20(22(21)28)23(29)25-2/h3-11,15-16H,12-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: AYLJMEUAFOXWDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9157813
• LogD (pH = 7.4): 2.9157815
• Log P: 2.9157815
• 摩尔折射率: 117.5189 cm^3
• 极化性: 44.277992 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -6.97
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7