1-cyclohexyl-N3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 634385
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCc1nonc1C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nonc1C)C1CCCCC1)C
• InChI: InChI=1S/C21H29N5O4/c1-13(2)9-22-20(28)16-11-26(15-7-5-4-6-8-15)12-17(19(16)27)21(29)23-10-18-14(3)24-30-25-18/h11-13,15H,4-10H2,1-3H3,(H,22,28)(H,23,29)
• InChIKey: CLWRSQSANHWOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.114359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2344865
• LogD (pH = 7.4): 1.2344861
• Log P: 1.2344868
• 摩尔折射率: 112.3084 cm^3
• 极化性: 42.11466 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -5.62
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 6