N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 350645
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12n(c(cn1)CC(=O)NCc1nc(on1)c1occc1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H15N5O3/c1-11-4-2-6-22-12(9-19-16(11)22)8-15(23)18-10-14-20-17(25-21-14)13-5-3-7-24-13/h2-7,9H,8,10H2,1H3,(H,18,23)
• InChIKey: QKTUDECTJQMGJD-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-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.515582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68816084
• LogD (pH = 7.4): 1.4778739
• Log P: 1.5302696
• 摩尔折射率: 101.1135 cm^3
• 极化性: 33.695503 Å^3
• 极化表面积: 98.46 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.43
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5