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

• ChemBase编号: 493283
• 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(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)CN1CC(CC1=O)Cc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-22(12-17-20-14(2)26-21-17)19(25)13-23-11-16(10-18(23)24)9-15-7-5-4-6-8-15/h4-8,16H,3,9-13H2,1-2H3
• InChIKey: RSQZKLOXXFMNHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.401213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4096421
• LogD (pH = 7.4): 1.4096421
• Log P: 1.4096421
• 摩尔折射率: 97.9511 cm^3
• 极化性: 36.92953 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: 1.38
• LOG S: -2.98
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7