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

• ChemBase编号: 535752
• 分子式: C24H24ClN3O3
• 平均质量: 437.91866
• 单一同位素质量: 437.15061932
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C24H24ClN3O3/c1-16(18-10-6-7-11-21(18)25)27-24(31)20-15-28(13-12-17-8-4-3-5-9-17)14-19(22(20)29)23(30)26-2/h3-11,14-16H,12-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: HLAZSUQSDQAKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.364712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4229796
• LogD (pH = 7.4): 3.4229794
• Log P: 3.4229798
• 摩尔折射率: 121.7013 cm^3
• 极化性: 46.229507 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: 2.41
• LOG S: -7.14
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7