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

• ChemBase编号: 457738
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C25H26ClN3O3/c1-17(19-12-6-7-13-22(19)26)28-25(32)21-16-29(15-20(23(21)30)24(31)27-2)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,8,11,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: JIUITDBOFJTPEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.340422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8675482
• LogD (pH = 7.4): 3.867548
• Log P: 3.8675485
• 摩尔折射率: 126.3023 cm^3
• 极化性: 48.06934 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -7.61
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8