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

• ChemBase编号: 684423
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CCc1ncon1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)CCc1nocn1
• InChI: InChI=1S/C13H16N4O3/c1-8-6-9(2)15-12(18)11(8)13(19)17(3)5-4-10-14-7-20-16-10/h6-7H,4-5H2,1-3H3,(H,15,18)
• InChIKey: RWRWVGWQIPDXNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0340395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.013502143
• LogD (pH = 7.4): -0.0135929175
• Log P: -0.013500747
• 摩尔折射率: 75.2751 cm^3
• 极化性: 26.98491 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: -0.88
• LOG S: -1.77
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4