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

• ChemBase编号: 324530
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N5O3/c1-10-4-5-14-18-11(9-21(14)8-10)15(22)17-7-13-19-16(24-20-13)12-3-2-6-23-12/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,17,22)
• InChIKey: NTYXJFLZUQHLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.231096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3774139
• LogD (pH = 7.4): 1.3864307
• Log P: 1.3865472
• 摩尔折射率: 87.5005 cm^3
• 极化性: 31.85808 Å^3
• 极化表面积: 94.55 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: 0.24
• LOG S: -3.1
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4