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

• ChemBase编号: 553434
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)Nc2cc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c21-13-14-6-4-9-16(12-14)22-20(26)25-11-5-10-17(25)19-23-18(24-27-19)15-7-2-1-3-8-15/h1-4,6-9,12,17H,5,10-11H2,(H,22,26)
• InChIKey: PVCKMEYMCYLCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9753957
• LogD (pH = 7.4): 3.9753945
• Log P: 3.9753957
• 摩尔折射率: 112.3658 cm^3
• 极化性: 37.951927 Å^3
• 极化表面积: 95.05 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: 1
• Log P: 3.08
• LOG S: -4.72
• 极化表面积: 95.05 Å^2
• 可自由旋转的化学键: 3