N-(5-tert-butyl-2-acetamidophenyl)-2-chloroacetamide

• ChemBase编号: 84336
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: N(c1cc(ccc1NC(=O)C)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1NC(=O)C)C(C)(C)C
• InChI: InChI=1S/C14H19ClN2O2/c1-9(18)16-11-6-5-10(14(2,3)4)7-12(11)17-13(19)8-15/h5-7H,8H2,1-4H3,(H,16,18)(H,17,19)
• InChIKey: RFBIINZIJULPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-tert-butyl-2-acetamidophenyl)-2-chloroacetamide
• IUPAC传统名: N-(5-tert-butyl-2-acetamidophenyl)-2-chloroacetamide
• 别名: N-[2-(acetylamino)-5-(tert-butyl)phenyl]-2-chloroacetamide

登记号

• MDL号: MFCD02180544
• PubChem SID: 162071452
• PubChem CID: 2781909

理论计算性质

• Acid pKa: 12.323004
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5310667
• LogD (pH = 7.4): 2.5310616
• Log P: 2.5310667
• 摩尔折射率: 79.2031 cm^3
• 极化性: 29.21592 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true