5-[5-(ethylsulfanyl)thiophen-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 667199
• 分子式: C12H14N2O2S2
• 平均质量: 282.38176
• 单一同位素质量: 282.0496697
• SMILES: n1c(c2sc(cc2)SCC)onc1C1COCC1
• Canonical SMILES: CCSc1ccc(s1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H14N2O2S2/c1-2-17-10-4-3-9(18-10)12-13-11(14-16-12)8-5-6-15-7-8/h3-4,8H,2,5-7H2,1H3
• InChIKey: YKDSQNNDBQOJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethylsulfanyl)thiophen-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(ethylsulfanyl)thiophen-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[5-(ethylthio)-2-thienyl]-3-(tetrahydrofuran-3-yl)-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): 2.9206815
• LogD (pH = 7.4): 2.9206817
• Log P: 2.9206817
• 摩尔折射率: 84.0023 cm^3
• 极化性: 28.42675 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.59
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4