N-(4-fluorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 707377
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17FN4O2/c20-14-8-10-15(11-9-14)21-19(25)24-12-4-7-16(24)18-22-17(23-26-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,21,25)
• InChIKey: KZDRTXBBXPDXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-(4-fluorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.632242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.268753
• LogD (pH = 7.4): 4.268753
• Log P: 4.268753
• 摩尔折射率: 106.8606 cm^3
• 极化性: 35.79917 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3