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

• ChemBase编号: 434848
• 分子式: C23H22ClN3O3
• 平均质量: 423.89208
• 单一同位素质量: 423.13496926
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-25-22(29)18-14-27(12-11-16-7-3-2-4-8-16)15-19(21(18)28)23(30)26-13-17-9-5-6-10-20(17)24/h2-10,14-15H,11-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: XHCSVXHMVZHTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0064046
• LogD (pH = 7.4): 3.0064046
• Log P: 3.0064049
• 摩尔折射率: 117.2825 cm^3
• 极化性: 44.3911 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: 2.1
• LOG S: -6.9
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7