2-(4-benzyl-2-oxopyrrolidin-1-yl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 851426
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-14-20-17(21-26-14)8-9-22(2)19(25)13-23-12-16(11-18(23)24)10-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3
• InChIKey: PMQLBUJYYXDBQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.50831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2506384
• LogD (pH = 7.4): 1.2506385
• Log P: 1.2506385
• 摩尔折射率: 97.9019 cm^3
• 极化性: 36.930393 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: 0.71
• LOG S: -2.4
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7