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

• ChemBase编号: 484319
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(on1)CN(CC1NC(=O)CC1)C(C)C)c1sccc1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)19(8-11-5-6-13(20)16-11)9-14-17-15(18-21-14)12-4-3-7-22-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,16,20)
• InChIKey: XRJLCLHTONSGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12693498
• LogD (pH = 7.4): 1.6948928
• Log P: 1.9673704
• 摩尔折射率: 95.9713 cm^3
• 极化性: 33.002125 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.53
• LOG S: -0.83
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5