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

• ChemBase编号: 503130
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)CC(C)(C)C
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C14H22N4O3/c1-9-11(17-21-16-9)6-12(19)15-10-5-13(20)18(7-10)8-14(2,3)4/h10H,5-8H2,1-4H3,(H,15,19)
• InChIKey: GQVCWAAMBPDBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5503835E-4
• LogD (pH = 7.4): -2.5496754E-4
• Log P: -2.54954E-4
• 摩尔折射率: 76.9177 cm^3
• 极化性: 29.239288 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.36
• LOG S: -1.37
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5