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

• ChemBase编号: 859431
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)n2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC1c1onc(n1)c1ccccc1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-14-18(26-12-6-5-11-17(26)22-14)21(27)25-13-7-10-16(25)20-23-19(24-28-20)15-8-3-2-4-9-15/h2-6,8-9,11-12,16H,7,10,13H2,1H3
• InChIKey: RUASFMNMXADBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 2-methyl-3-{[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): 2.8187134
• LogD (pH = 7.4): 2.8835828
• Log P: 2.8844788
• 摩尔折射率: 116.5303 cm^3
• 极化性: 39.512684 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: 2.79
• LOG S: -4.3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3