2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide

• ChemBase编号: 78794
• 分子式: C16H14Cl2N2O3S
• 平均质量: 385.26496
• 单一同位素质量: 384.01021868
• SMILES: [N+](=O)(c1ccc(c(c1SCC(=O)Nc1c(cccc1C)C)Cl)Cl)[O-]
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CSc1c(Cl)c(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H14Cl2N2O3S/c1-9-4-3-5-10(2)15(9)19-13(21)8-24-16-12(20(22)23)7-6-11(17)14(16)18/h3-7H,8H2,1-2H3,(H,19,21)
• InChIKey: LAKNXUSMTCXJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• IUPAC传统名: 2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• 别名: N1-(2,6-dimethylphenyl)-2-[(2,3-dichloro-6-nitrophenyl)thio]acetamide

登记号

• MDL号: MFCD00116214
• PubChem SID: 162043557
• PubChem CID: 2774278

理论计算性质

• Acid pKa: 13.912054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.377331
• LogD (pH = 7.4): 5.3773303
• Log P: 5.377331
• 摩尔折射率: 100.3431 cm^3
• 极化性: 37.118233 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false