1-cyclohexyl-N3-(2-hydroxybutyl)-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 633296
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1)O
• InChI: InChI=1S/C21H33N3O4/c1-4-16(25)11-23-21(28)18-13-24(15-8-6-5-7-9-15)12-17(19(18)26)20(27)22-10-14(2)3/h12-16,25H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: OZJDLJNMSUQWSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664279
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9573213
• LogD (pH = 7.4): 1.9573218
• Log P: 1.9573218
• 摩尔折射率: 108.491 cm^3
• 极化性: 41.73602 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -6.1
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6