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

• ChemBase编号: 613349
• 分子式: C13H12F2N2O3
• 平均质量: 282.2427864
• 单一同位素质量: 282.08159869
• SMILES: c1(nc(no1)C1COCC1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1onc(n1)C1COCC1)F)F
• InChI: InChI=1S/C13H12F2N2O3/c1-18-9-3-2-8(14)11(15)10(9)13-16-12(17-20-13)7-4-5-19-6-7/h2-3,7H,4-6H2,1H3
• InChIKey: BJUJHLMIBGFKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluoro-6-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,3-difluoro-6-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,3-difluoro-6-methoxyphenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.484789
• LogD (pH = 7.4): 2.484789
• Log P: 2.484789
• 摩尔折射率: 77.2918 cm^3
• 极化性: 25.031576 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.44
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3