5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 863100
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C21H19N5O2/c1-14-7-5-11-18-22-16(13-26(14)18)21(27)25-12-6-10-17(25)20-23-19(24-28-20)15-8-3-2-4-9-15/h2-5,7-9,11,13,17H,6,10,12H2,1H3
• InChIKey: PNDAQNSGMXREOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-methyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}imidazo[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): 3.3467476
• LogD (pH = 7.4): 3.351698
• Log P: 3.3517616
• 摩尔折射率: 116.839 cm^3
• 极化性: 39.512577 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: 2.51
• LOG S: -4.07
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3