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

• ChemBase编号: 418517
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: C1(=O)N(CCC1C(=O)NCc1nc(no1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-19(16-11-12-24(20(16)26)15-9-5-2-6-10-15)21-13-17-22-18(23-27-17)14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,25)
• InChIKey: IVYWHRZXHIWJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.55687
• LogD (pH = 7.4): 2.5568664
• Log P: 2.5568702
• 摩尔折射率: 109.9096 cm^3
• 极化性: 38.04113 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5