1-cyclopentyl-5-oxo-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 594102
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(on1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-18-12-15(13-24(18)16-8-4-5-9-16)19(26)21-11-10-17-22-20(27-23-17)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,21,26)
• InChIKey: CAKYCBGRGONDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.352389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0608149
• LogD (pH = 7.4): 2.060815
• Log P: 2.060815
• 摩尔折射率: 110.913 cm^3
• 极化性: 38.790936 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6