N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 424757
• 分子式: C20H18FN5O3
• 平均质量: 395.3870232
• 单一同位素质量: 395.13936768
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5O3/c21-15-6-4-13(5-7-15)19-24-17(29-25-19)10-23-20(28)14-9-18(27)26(11-14)12-16-3-1-2-8-22-16/h1-8,14H,9-12H2,(H,23,28)
• InChIKey: QAOPWHGEFRGJCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.925344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3741379
• LogD (pH = 7.4): 1.3916867
• Log P: 1.3919274
• 摩尔折射率: 112.0761 cm^3
• 极化性: 38.723694 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.47
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 6