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

• ChemBase编号: 375394
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCC(C)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-15(2)12-23-21(27)18-14-24(13-17(19(18)25)20(26)22-3)11-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-15H,7,10-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: PJRBEYGDWQMGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3667583
• LogD (pH = 7.4): 2.3667588
• Log P: 2.3667588
• 摩尔折射率: 106.2103 cm^3
• 极化性: 40.29111 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: 1.26
• LOG S: -6.01
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7