2-methoxy-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase编号: 117281
• 分子式: C10H7F3N2O3
• 平均质量: 260.1693896
• 单一同位素质量: 260.04087675
• SMILES: c1(nc(no1)c1cc(c(cc1)O)OC)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)c1noc(n1)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-17-7-4-5(2-3-6(7)16)8-14-9(18-15-8)10(11,12)13/h2-4,16H,1H3
• InChIKey: RNEGTPBAKCRJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• IUPAC传统名: 2-methoxy-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol
• 别名: 2-methoxy-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenol

登记号

• MDL号: MFCD09864158
• PubChem SID: 162102420
• PubChem CID: 44116806

理论计算性质

• Acid pKa: 8.980696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9460106
• LogD (pH = 7.4): 2.9349487
• Log P: 2.9461536
• 摩尔折射率: 65.9802 cm^3
• 极化性: 20.25013 Å^3
• 极化表面积: 68.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.38976

产品相关信息

• 纯度: 95+%