2,2-dichloro-2-{[(3-chlorophenyl)amino]sulfanyl}-N-(2,6-dimethylphenyl)acetamide

• ChemBase编号: 78795
• 分子式: C16H15Cl3N2OS
• 平均质量: 389.7271
• 单一同位素质量: 387.99706715
• SMILES: N(c1c(cccc1C)C)C(=O)C(SNc1cc(ccc1)Cl)(Cl)Cl
• Canonical SMILES: Clc1cccc(c1)NSC(C(=O)Nc1c(C)cccc1C)(Cl)Cl
• InChI: InChI=1S/C16H15Cl3N2OS/c1-10-5-3-6-11(2)14(10)20-15(22)16(18,19)23-21-13-8-4-7-12(17)9-13/h3-9,21H,1-2H3,(H,20,22)
• InChIKey: HGJBSUNESPFFAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00116221
• PubChem SID: 162043558
• PubChem CID: 2774280

理论计算性质

• Acid pKa: 12.325239
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.7918587
• LogD (pH = 7.4): 6.791854
• Log P: 6.7918587
• 摩尔折射率: 103.825 cm^3
• 极化性: 38.11803 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false