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

• ChemBase编号: 554473
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23(12-17-21-20(27-22-17)15-8-5-9-15)19(26)13-24-11-16(10-18(24)25)14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-13H2,1H3
• InChIKey: OYFJDCCFNLFAOT-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-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.431948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7750552
• LogD (pH = 7.4): 1.7750552
• Log P: 1.7750552
• 摩尔折射率: 100.6017 cm^3
• 极化性: 38.044052 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: 1.41
• LOG S: -3.09
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6