N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 698165
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12n(c(cn1)CC(=O)NCc1ccc(c3nc(on3)C)cc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C20H19N5O2/c1-13-4-3-9-25-17(12-22-20(13)25)10-18(26)21-11-15-5-7-16(8-6-15)19-23-14(2)27-24-19/h3-9,12H,10-11H2,1-2H3,(H,21,26)
• InChIKey: VJULNDUDYPYIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.024352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.674182
• LogD (pH = 7.4): 2.4638987
• Log P: 2.516291
• 摩尔折射率: 113.9621 cm^3
• 极化性: 38.520485 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5