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

• ChemBase编号: 752306
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nc2n1cccc2)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-15(24-10-6-5-9-16(24)21-13)11-17(25)20-12-18-22-19(23-26-18)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,20,25)
• InChIKey: IVWDLOINJNHWGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4385424
• LogD (pH = 7.4): 2.1495614
• Log P: 2.1755946
• 摩尔折射率: 108.3987 cm^3
• 极化性: 36.76457 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: 2.43
• LOG S: -3.81
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5