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

• ChemBase编号: 467550
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCN(C(=O)c1c[nH]c(cc1=O)C)Cc1noc(n1)C
• InChI: InChI=1S/C13H16N4O3/c1-4-17(7-12-15-9(3)20-16-12)13(19)10-6-14-8(2)5-11(10)18/h5-6H,4,7H2,1-3H3,(H,14,18)
• InChIKey: KLXJELUKKYMNPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31153387
• LogD (pH = 7.4): 0.31152624
• Log P: 0.3115341
• 摩尔折射率: 75.0541 cm^3
• 极化性: 26.909718 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.82
• LOG S: -3.1
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3