5-[({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 95920
• 分子式: C15H9F3N4O3S
• 平均质量: 382.3171696
• 单一同位素质量: 382.03474583
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)Nc1cc(ccc1)C(F)(F)F)[O-]
• Canonical SMILES: S=C(NC(=O)c1ccc2c(c1)no[n+]2[O-])Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H9F3N4O3S/c16-15(17,18)9-2-1-3-10(7-9)19-14(26)20-13(23)8-4-5-12-11(6-8)21-25-22(12)24/h1-7H,(H2,19,20,23,26)
• InChIKey: FADVRQBUWRNKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-[({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: 5-[({[3-(trifluoromethyl)anilino]carbothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

登记号

• MDL号: MFCD00097451
• PubChem SID: 162082569
• PubChem CID: 2780646

理论计算性质

• Acid pKa: 5.43056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1542695
• LogD (pH = 7.4): 2.0174994
• Log P: 3.4812
• 摩尔折射率: 113.1759 cm^3
• 极化性: 33.472298 Å^3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true