1-ethyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 376700
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: n1c(noc1CCOC)CNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C1CC(=O)N(C1)CC
• InChI: InChI=1S/C13H20N4O4/c1-3-17-8-9(6-12(17)18)13(19)14-7-10-15-11(21-16-10)4-5-20-2/h9H,3-8H2,1-2H3,(H,14,19)
• InChIKey: WWJUNVZGFKHHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.594355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9385727
• LogD (pH = 7.4): -0.93857515
• Log P: -0.93857265
• 摩尔折射率: 75.0409 cm^3
• 极化性: 28.157171 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.31
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7