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

• ChemBase编号: 390533
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: n1c(noc1CCc1sccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1cccs1
• InChI: InChI=1S/C12H14N2O2S/c1-2-10(17-7-1)3-4-11-13-12(14-16-11)9-5-6-15-8-9/h1-2,7,9H,3-6,8H2
• InChIKey: AVAUXQSTXKMQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(thiophen-2-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(thiophen-2-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(tetrahydrofuran-3-yl)-5-[2-(2-thienyl)ethyl]-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): 2.681046
• LogD (pH = 7.4): 2.681046
• Log P: 2.681046
• 摩尔折射率: 66.1017 cm^3
• 极化性: 24.523909 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: 1.41
• LOG S: -2.23
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4