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

• ChemBase编号: 701745
• 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)NCC)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-2-26-23(30)20-15-28(13-12-17-6-4-3-5-7-17)16-21(22(20)29)24(31)27-14-18-8-10-19(25)11-9-18/h3-11,15-16H,2,12-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: YXMXOEVNWLKCCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.437705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3632126
• LogD (pH = 7.4): 3.3632126
• Log P: 3.3632128
• 摩尔折射率: 122.0311 cm^3
• 极化性: 46.225006 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -7.66
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7