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

• ChemBase编号: 532990
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(onc1CCN(C(=O)CN1C(=O)CC(C1)c1ccccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23(10-9-17-21-20(27-22-17)15-7-8-15)19(26)13-24-12-16(11-18(24)25)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
• InChIKey: VGQRMPTVAPCVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.50782
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5455964
• LogD (pH = 7.4): 1.5455964
• Log P: 1.5455964
• 摩尔折射率: 100.7001 cm^3
• 极化性: 38.044914 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: 0.33
• LOG S: -3.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7