N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 778192
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCN(C(=O)c1cc(C)[nH]c(=O)c1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3/c1-5-20(9-13-18-15(23-19-13)6-10(2)3)16(22)12-7-11(4)17-14(21)8-12/h7-8,10H,5-6,9H2,1-4H3,(H,17,21)
• InChIKey: OZMADMGFAVNOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4118181
• LogD (pH = 7.4): 1.4117128
• Log P: 1.4118204
• 摩尔折射率: 89.1844 cm^3
• 极化性: 32.396523 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6