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

• ChemBase编号: 626095
• 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)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1)C
• InChI: InChI=1S/C21H33N3O4/c1-14(2)10-22-20(26)17-11-24(16-8-6-5-7-9-16)12-18(19(17)25)21(27)23-15(3)13-28-4/h11-12,14-16H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: QMYKGYDBYCKAMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0779254
• LogD (pH = 7.4): 2.077926
• Log P: 2.077926
• 摩尔折射率: 108.7182 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -5.61
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6