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

• ChemBase编号: 365298
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C25H27N3O3/c1-3-26-24(30)21-16-28(14-13-19-10-5-4-6-11-19)17-22(23(21)29)25(31)27-15-20-12-8-7-9-18(20)2/h4-12,16-17H,3,13-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: MDXBGOOJGOAASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2725892
• LogD (pH = 7.4): 3.2725894
• Log P: 3.2725894
• 摩尔折射率: 122.2675 cm^3
• 极化性: 46.120228 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: 2.37
• LOG S: -7.25
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7