3-methyl-4-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 551087
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-14-20(24-28-23-14)18-8-5-11-26(18)21(27)16-9-10-19-22-17(13-25(19)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,18H,5,8,11H2,1H3
• InChIKey: PLDMVAPOBVCOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-phenylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0478375
• LogD (pH = 7.4): 2.2315586
• Log P: 2.2345316
• 摩尔折射率: 105.9112 cm^3
• 极化性: 40.17155 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3