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

• ChemBase编号: 475062
• 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)NCCc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-26-23(30)20-15-28(13-11-17-6-3-2-4-7-17)16-21(22(20)29)24(31)27-12-10-18-8-5-9-19(25)14-18/h2-9,14-16H,10-13H2,1H3,(H,26,30)(H,27,31)
• InChIKey: QNNNSEKGICAQIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2950656
• LogD (pH = 7.4): 3.2950659
• Log P: 3.2950659
• 摩尔折射率: 122.0375 cm^3
• 极化性: 46.227386 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: 2.23
• LOG S: -7.62
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8