N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 464676
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)C(C(=O)N(Cc2nc(on2)C2CCC2)CC)CCN1c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(C1=O)c1ccccc1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H24N4O3/c1-2-23(13-17-21-18(27-22-17)14-7-6-8-14)19(25)16-11-12-24(20(16)26)15-9-4-3-5-10-15/h3-5,9-10,14,16H,2,6-8,11-13H2,1H3
• InChIKey: IVUFTWNNOJZRCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4343379
• LogD (pH = 7.4): 2.434337
• Log P: 2.4343379
• 摩尔折射率: 100.7684 cm^3
• 极化性: 38.033146 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6