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

• ChemBase编号: 472284
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c[nH]c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C13H16N4O3/c1-8(2)12-15-10(16-20-12)7-17(3)13(19)9-4-5-11(18)14-6-9/h4-6,8H,7H2,1-3H3,(H,14,18)
• InChIKey: BXKBIJQNOUBOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7285994
• LogD (pH = 7.4): 0.7283452
• Log P: 0.7286031
• 摩尔折射率: 74.0416 cm^3
• 极化性: 26.909233 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: -1.06
• LOG S: -1.62
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4