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

• ChemBase编号: 703481
• 分子式: C15H10F2N4O3
• 平均质量: 332.2617064
• 单一同位素质量: 332.07209664
• SMILES: c1(nc(no1)CNC(=O)c1c[nH]c(=O)cc1)c1c(F)cccc1F
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C15H10F2N4O3/c16-9-2-1-3-10(17)13(9)15-20-11(21-24-15)7-19-14(23)8-4-5-12(22)18-6-8/h1-6H,7H2,(H,18,22)(H,19,23)
• InChIKey: XIFCIXHHFPHNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4446621
• LogD (pH = 7.4): 1.4443994
• Log P: 1.4446658
• 摩尔折射率: 91.0372 cm^3
• 极化性: 29.38023 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.54
• LOG S: -2.47
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4