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

• ChemBase编号: 383537
• 分子式: C18H13F2N5O2
• 平均质量: 369.3249264
• 单一同位素质量: 369.10373112
• SMILES: c1(nc(no1)CNC(=O)c1cn2c(nc(c2)C)cc1)c1c(F)cccc1F
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C18H13F2N5O2/c1-10-8-25-9-11(5-6-15(25)22-10)17(26)21-7-14-23-18(27-24-14)16-12(19)3-2-4-13(16)20/h2-6,8-9H,7H2,1H3,(H,21,26)
• InChIKey: IZNSQRSCRSXFCA-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}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8488021
• LogD (pH = 7.4): 2.4962926
• Log P: 2.5174205
• 摩尔折射率: 104.7768 cm^3
• 极化性: 34.19573 Å^3
• 极化表面积: 85.32 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: 1.68
• LOG S: -3.33
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4