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

• ChemBase编号: 587020
• 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)CCCc1ccccc1)C(=O)NC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C25H27N3O3/c1-18-9-6-7-13-20(18)15-27-25(31)22-17-28(16-21(23(22)29)24(30)26-2)14-8-12-19-10-4-3-5-11-19/h3-7,9-11,13,16-17H,8,12,14-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: SJMNBPQBCRZEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.36035
• LogD (pH = 7.4): 3.3603501
• Log P: 3.3603501
• 摩尔折射率: 122.1199 cm^3
• 极化性: 46.121037 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: 2.22
• LOG S: -7.19
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8