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

• ChemBase编号: 447051
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c24-17(14-6-7-16-19-10-11-23(16)12-14)20-9-8-15-21-18(25-22-15)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,20,24)
• InChIKey: NROYQALYAMMLNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5514585
• LogD (pH = 7.4): 2.1880717
• Log P: 2.2135317
• 摩尔折射率: 104.4519 cm^3
• 极化性: 34.79303 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: 2.09
• LOG S: -3.42
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5