methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate

• ChemBase编号: 796012
• 分子式: C17H11F3N2O3
• 平均质量: 348.2760496
• 单一同位素质量: 348.07217688
• SMILES: c1(C(=O)OC)ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H11F3N2O3/c1-24-16(23)12-4-2-11(3-5-12)15-21-14(22-25-15)10-6-8-13(9-7-10)17(18,19)20/h2-9H,1H3
• InChIKey: JXTKFZNKWDNBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate
• IUPAC传统名: methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate
• 别名: methyl 4-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)benzoate

登记号

• CAS号: 480390-86-1

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.134112
• LogD (pH = 7.4): 5.134112
• Log P: 5.134112
• 摩尔折射率: 105.1858 cm^3
• 极化性: 31.50002 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%