N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 516449
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-18-22-16(13-25(18)12-14)20(26)21-10-9-19-23-17(24-27-19)11-15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3,(H,21,26)
• InChIKey: WUWNVFFDVHLXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.054072
• LogD (pH = 7.4): 3.0631127
• Log P: 3.0632296
• 摩尔折射率: 103.1821 cm^3
• 极化性: 37.64362 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6