N3-methyl-1-(3-methylbutyl)-4-oxo-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 595367
• 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)CCC(C)C)C(=O)NC)C(=O)NCCc1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15(2)10-12-24-13-17(20(26)22-3)19(25)18(14-24)21(27)23-11-9-16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: HQSAQKOHCVEWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2888048
• LogD (pH = 7.4): 2.288805
• Log P: 2.288805
• 摩尔折射率: 106.2873 cm^3
• 极化性: 40.366158 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: 1.41
• LOG S: -6.11
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7