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

• ChemBase编号: 490574
• 分子式: C14H14F2N2O2
• 平均质量: 280.2699664
• 单一同位素质量: 280.10233414
• SMILES: n1c(noc1CCc1cc(c(cc1)F)F)C1COCC1
• Canonical SMILES: Fc1ccc(cc1F)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14F2N2O2/c15-11-3-1-9(7-12(11)16)2-4-13-17-14(18-20-13)10-5-6-19-8-10/h1,3,7,10H,2,4-6,8H2
• InChIKey: GAEOVVVXPPBYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-difluorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3,4-difluorophenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-(3,4-difluorophenyl)ethyl]-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): 3.06389
• LogD (pH = 7.4): 3.06389
• Log P: 3.06389
• 摩尔折射率: 69.4906 cm^3
• 极化性: 25.313622 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: 1.75
• LOG S: -2.74
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4