2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide

• ChemBase编号: 95275
• 分子式: C18H16ClF3N2O3S
• 平均质量: 432.8444496
• 单一同位素质量: 432.05222572
• SMILES: [N+](=O)(c1cc(c(cc1SCC(=O)Nc1c(cc(cc1C)C)C)Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CSc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C18H16ClF3N2O3S/c1-9-4-10(2)17(11(3)5-9)23-16(25)8-28-15-7-13(19)12(18(20,21)22)6-14(15)24(26)27/h4-7H,8H2,1-3H3,(H,23,25)
• InChIKey: UJHQCTQQPSFISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
• IUPAC传统名: 2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide
• 别名: N1-mesityl-2-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]thio}acetamide

登记号

• MDL号: MFCD00218149
• PubChem SID: 162081925
• PubChem CID: 2779481

理论计算性质

• Acid pKa: 14.215538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1645555
• LogD (pH = 7.4): 6.1645555
• Log P: 6.1645555
• 摩尔折射率: 106.5532 cm^3
• 极化性: 38.130566 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false