5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 95919
• 分子式: C15H7F3N4O3
• 平均质量: 348.2362896
• 单一同位素质量: 348.04702476
• SMILES: [n+]1(c2c(no1)cc(c1nc(no1)c1cc(ccc1)C(F)(F)F)cc2)[O-]
• Canonical SMILES: [O-][n+]1onc2c1ccc(c2)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H7F3N4O3/c16-15(17,18)10-3-1-2-8(6-10)13-19-14(24-21-13)9-4-5-12-11(7-9)20-25-22(12)23/h1-7H
• InChIKey: FPKZLQNRKSXHQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00097532
• PubChem SID: 162082568
• PubChem CID: 2780643

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6905
• LogD (pH = 7.4): 4.6905
• Log P: 4.6905
• 摩尔折射率: 122.5377 cm^3
• 极化性: 30.283426 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true