3-chloro-N-[(2-chloro-6-methylphenyl)methyl]-2,2-dimethylpropanamide

• ChemBase编号: 79186
• 分子式: C13H17Cl2NO
• 平均质量: 274.18618
• 单一同位素质量: 273.06871953
• SMILES: N(C(=O)C(CCl)(C)C)Cc1c(cccc1Cl)C
• Canonical SMILES: ClCC(C(=O)NCc1c(C)cccc1Cl)(C)C
• InChI: InChI=1S/C13H17Cl2NO/c1-9-5-4-6-11(15)10(9)7-16-12(17)13(2,3)8-14/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: HLXDNLFHJUCMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(2-chloro-6-methylphenyl)methyl]-2,2-dimethylpropanamide
• IUPAC传统名: 3-chloro-N-[(2-chloro-6-methylphenyl)methyl]-2,2-dimethylpropanamide
• 别名: N1-(2-chloro-6-methylbenzyl)-3-chloro-2,2-dimethylpropanamide

登记号

• MDL号: MFCD00177839
• PubChem SID: 162043949
• PubChem CID: 2774804

理论计算性质

• Acid pKa: 13.374497
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.908684
• LogD (pH = 7.4): 3.9086835
• Log P: 3.908684
• 摩尔折射率: 72.3493 cm^3
• 极化性: 28.050734 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true