N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 723171
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N5O2S/c22-16(12-9-17-14-5-1-2-6-21(12)14)18-10-13-19-15(23-20-13)8-11-4-3-7-24-11/h1-7,9H,8,10H2,(H,18,22)
• InChIKey: YELGTIDPUWAFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.795859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6864731
• LogD (pH = 7.4): 1.7710433
• Log P: 1.7722541
• 摩尔折射率: 90.5809 cm^3
• 极化性: 32.764877 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: 1.56
• LOG S: -3.01
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5