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

• ChemBase编号: 640588
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCC(C)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)C1CCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-13(2)9-10-21-19(25)16-12-22(14-7-5-4-6-8-14)11-15(17(16)23)18(24)20-3/h11-14H,4-10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ITNPZZDBNKCXCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.074941
• LogD (pH = 7.4): 2.0749414
• Log P: 2.0749414
• 摩尔折射率: 97.9339 cm^3
• 极化性: 37.42119 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -5.79
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5