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

• ChemBase编号: 450863
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CC(C1)Cc1ccccc1)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CN1CC(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-13-19-20-16(25-13)11-21(2)18(24)12-22-10-15(9-17(22)23)8-14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: PIDGXYBNHGPVRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.427542
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39205098
• LogD (pH = 7.4): -0.39205092
• Log P: -0.39205092
• 摩尔折射率: 93.3283 cm^3
• 极化性: 35.09561 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: 0.85
• LOG S: -2.42
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6