N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 621855
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C17H15N5O3/c1-10-5-6-22-14(8-10)19-11(2)15(22)16(23)18-9-13-20-17(25-21-13)12-4-3-7-24-12/h3-8H,9H2,1-2H3,(H,18,23)
• InChIKey: ZDLJWYOZQRIZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.611563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5811177
• LogD (pH = 7.4): 1.6535004
• Log P: 1.6545097
• 摩尔折射率: 101.6536 cm^3
• 极化性: 33.423634 Å^3
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4