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

• ChemBase编号: 167121
• 分子式: C17H18Cl2N2O2
• 平均质量: 353.24302
• 单一同位素质量: 352.07453319
• SMILES: c1(ccc(c(c1)CC(=O)N(C)C)Nc1c(cccc1Cl)Cl)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(C)C)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H18Cl2N2O2/c1-21(2)16(22)10-11-9-12(23-3)7-8-15(11)20-17-13(18)5-4-6-14(17)19/h4-9,20H,10H2,1-3H3
• InChIKey: RNEYHXNPKZCUAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 698357-92-5
• PubChem SID: 162261254
• PubChem CID: 29978134

理论计算性质

• Acid pKa: 17.333801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7417474
• LogD (pH = 7.4): 3.7417474
• Log P: 3.7417474
• 摩尔折射率: 93.5402 cm^3
• 极化性: 35.915684 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale-Yellowish Solid