5-(4-ethyl-5-methylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 321137
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(c2nc(no2)C2COCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H16N2O2S/c1-3-10-8(2)18-7-11(10)13-14-12(15-17-13)9-4-5-16-6-9/h7,9H,3-6H2,1-2H3
• InChIKey: GBBGVJSXURSYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-5-methylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-ethyl-5-methylthiophen-3-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(4-ethyl-5-methyl-3-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): 3.7178822
• LogD (pH = 7.4): 3.7178822
• Log P: 3.7178822
• 摩尔折射率: 82.2001 cm^3
• 极化性: 27.027302 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.57
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3