N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 687381
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1nc(no1)CC)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-17-21-18(27-22-17)12-24(14(2)3)20(26)13-23-11-16(10-19(23)25)15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3
• InChIKey: YLWJXONFUFPNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.36447
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0488675
• LogD (pH = 7.4): 2.0488675
• Log P: 2.0488675
• 摩尔折射率: 102.3958 cm^3
• 极化性: 38.763226 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7