1-ethyl-5-oxo-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 355357
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)C1)CC)c1sccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H16N4O3S/c1-2-18-8-9(6-12(18)19)13(20)15-7-11-16-14(21-17-11)10-4-3-5-22-10/h3-5,9H,2,6-8H2,1H3,(H,15,20)
• InChIKey: KKBGCVXILUZENG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.687983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5831871
• LogD (pH = 7.4): 0.58318514
• Log P: 0.58318716
• 摩尔折射率: 91.4389 cm^3
• 极化性: 30.922478 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: 0.19
• LOG S: -3.01
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5