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

• ChemBase编号: 645528
• 分子式: C16H13FN2O2S
• 平均质量: 316.3500232
• 单一同位素质量: 316.06817689
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1cscc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)c1cscc1
• InChI: InChI=1S/C16H13FN2O2S/c17-13-3-1-12(2-4-13)16(6-7-20-10-16)15-18-14(21-19-15)11-5-8-22-9-11/h1-5,8-9H,6-7,10H2
• InChIKey: AYPLCNSEOHSLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(thiophen-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(4-fluorophenyl)oxolan-3-yl]-5-(thiophen-3-yl)-1,2,4-oxadiazole
• 别名: 3-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-5-(3-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): 4.0184646
• LogD (pH = 7.4): 4.0184646
• Log P: 4.0184646
• 摩尔折射率: 102.8084 cm^3
• 极化性: 30.938772 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: 2.92
• LOG S: -4.0
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3