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

• ChemBase编号: 598155
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1nonc1C)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C11H16N4O3/c1-3-15-6-8(4-11(15)17)12-10(16)5-9-7(2)13-18-14-9/h8H,3-6H2,1-2H3,(H,12,16)
• InChIKey: KHHLDARERPFITG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.265751
• LogD (pH = 7.4): -1.265751
• Log P: -1.265751
• 摩尔折射率: 63.524 cm^3
• 极化性: 23.769804 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -0.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3