5-(2,6-difluoro-3-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 856610
• 分子式: C13H12F2N2O2
• 平均质量: 266.2433864
• 单一同位素质量: 266.08668407
• SMILES: c1(nc(no1)C1COCC1)c1c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1c1onc(n1)C1CCOC1)F)C
• InChI: InChI=1S/C13H12F2N2O2/c1-7-2-3-9(14)10(11(7)15)13-16-12(17-19-13)8-4-5-18-6-8/h2-3,8H,4-6H2,1H3
• InChIKey: PYJDPQVQQJGXSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-difluoro-3-methylphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,6-difluoro-3-methylphenyl)-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): 3.18068
• LogD (pH = 7.4): 3.18068
• Log P: 3.18068
• 摩尔折射率: 75.8698 cm^3
• 极化性: 24.217838 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.42
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 2