5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 338061
• 分子式: C11H9N3O2S
• 平均质量: 247.27306
• 单一同位素质量: 247.04154754
• SMILES: c1(nc(no1)c1sccc1)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1c1onc(n1)c1cccs1
• InChI: InChI=1S/C11H9N3O2S/c1-2-7-9(12-6-15-7)11-13-10(14-16-11)8-4-3-5-17-8/h3-6H,2H2,1H3
• InChIKey: SEBCDVUYLODSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-(5-ethyl-1,3-oxazol-4-yl)-3-(2-thienyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8470743
• LogD (pH = 7.4): 2.8470745
• Log P: 2.8470745
• 摩尔折射率: 84.0878 cm^3
• 极化性: 24.32326 Å^3
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.96
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 3