2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide

• ChemBase编号: 167120
• 分子式: C16H16Cl2N2O2
• 平均质量: 339.21644
• 单一同位素质量: 338.05888312
• SMILES: c1(ccc(c(c1)CC(=O)N(C)C)Nc1c(cccc1Cl)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)CC(=O)N(C)C)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)9-10-8-11(21)6-7-14(10)19-16-12(17)4-3-5-13(16)18/h3-8,19,21H,9H2,1-2H3
• InChIKey: KKLOWCNSFNGZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide
• 别名: 2-[2-(2,6-Dichloro-phenylamino)-5-hydroxy-phenyl]-N,N-dimethylacetamide; 2-[(2,6-Dichlorophenyl)amino]-5-hydroxy-N,N-dimethyl-benzeneacetamide; 2-[(2',6'-Dichlorophenyl)amino]-5-hydroxyphenyl-N,N-dimethylacetamide

登记号

• CAS号: 698357-97-0
• PubChem SID: 162261253
• PubChem CID: 29978130

理论计算性质

• Acid pKa: 9.843549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5958335
• LogD (pH = 7.4): 3.5943003
• Log P: 3.5958533
• 摩尔折射率: 89.0579 cm^3
• 极化性: 34.011623 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Ethyl Ether
• 外观: White Powder