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

• ChemBase编号: 329532
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H16FN5O2/c21-17-16(22-15-10-4-5-11-26(15)17)20(27)25-12-6-9-14(25)19-23-18(24-28-19)13-7-2-1-3-8-13/h1-5,7-8,10-11,14H,6,9,12H2
• InChIKey: ZGXLYGVWXMRYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 3-fluoro-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): 3.0932186
• LogD (pH = 7.4): 3.0932906
• Log P: 3.0932913
• 摩尔折射率: 111.8602 cm^3
• 极化性: 37.452003 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: 1.93
• LOG S: -3.6
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3