1-ethyl-4-{[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 412565
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(on1)CN(CC1CN(C(=O)C1)CC)C)c1sccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C15H20N4O2S/c1-3-19-9-11(7-14(19)20)8-18(2)10-13-16-15(17-21-13)12-5-4-6-22-12/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: JUXQXUIKVZLMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7099914
• LogD (pH = 7.4): 0.99033266
• Log P: 1.4433373
• 摩尔折射率: 96.7882 cm^3
• 极化性: 33.00213 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -0.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5