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

• ChemBase编号: 506610
• 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)NCCCOC)C(=O)NCC(C)C
• Canonical SMILES: COCCCNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1
• InChI: InChI=1S/C21H33N3O4/c1-15(2)12-23-21(27)18-14-24(16-8-5-4-6-9-16)13-17(19(18)25)20(26)22-10-7-11-28-3/h13-16H,4-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: HSWROBVUJKXTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7213101
• LogD (pH = 7.4): 1.7213106
• Log P: 1.7213106
• 摩尔折射率: 109.1648 cm^3
• 极化性: 41.80704 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -5.7
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7