3-[(4-benzyl-2-oxopyrrolidin-1-yl)methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 772858
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(no1)CN1C(=O)CC(C1)Cc1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C1CC(CN1Cc1noc(n1)C(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-20(2)17(23)16-18-14(19-24-16)11-21-10-13(9-15(21)22)8-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: JHFNJNSFWUKNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2916492
• LogD (pH = 7.4): 1.2916492
• Log P: 1.2916492
• 摩尔折射率: 89.4106 cm^3
• 极化性: 33.14348 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5