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

• ChemBase编号: 788476
• 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)CC(C)C)C(=O)NCC(O)CC)C(=O)NC1CCCCC1
• Canonical SMILES: CCC(CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCC1)O
• InChI: InChI=1S/C21H33N3O4/c1-4-16(25)10-22-20(27)17-12-24(11-14(2)3)13-18(19(17)26)21(28)23-15-8-6-5-7-9-15/h12-16,25H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: CIZXVLIAWUUKCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6227865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9573212
• 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: -5.77
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6