2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2-methoxyphenyl)acetamide

• ChemBase编号: 95273
• 分子式: C16H12ClF3N2O4S
• 平均质量: 420.7906896
• 单一同位素质量: 420.01584021
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)SCC(=O)Nc1ccccc1OC)[O-]
• Canonical SMILES: COc1ccccc1NC(=O)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H12ClF3N2O4S/c1-26-13-5-3-2-4-11(13)21-15(23)8-27-14-7-10(17)9(16(18,19)20)6-12(14)22(24)25/h2-7H,8H2,1H3,(H,21,23)
• InChIKey: FZVNCCCWIRTFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2-methoxyphenyl)acetamide
• IUPAC传统名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2-methoxyphenyl)acetamide
• 别名: N1-(2-methoxyphenyl)-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

登记号

• MDL号: MFCD00116104
• PubChem SID: 162081923
• PubChem CID: 2779477

理论计算性质

• Acid pKa: 12.142198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4666204
• LogD (pH = 7.4): 4.466613
• Log P: 4.4666204
• 摩尔折射率: 97.8928 cm^3
• 极化性: 35.47882 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true