N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide

• ChemBase编号: 251462
• 分子式: C12H14BrClN2O2
• 平均质量: 333.60876
• 单一同位素质量: 331.99271738
• SMILES: C(=O)(Nc1c(cc(cc1)Br)C)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(cc1C)Br)C
• InChI: InChI=1S/C12H14BrClN2O2/c1-8-5-9(13)3-4-10(8)15-11(17)7-16(2)12(18)6-14/h3-5H,6-7H2,1-2H3,(H,15,17)
• InChIKey: MRQGVQKCKUFPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• IUPAC传统名: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• 别名: N-{2-[(4-bromo-2-methylphenyl)amino]-2-oxoethyl}-2-chloro-N-methylacetamide

登记号

• MDL号: MFCD09971325
• PubChem SID: 164307372
• PubChem CID: 25323215

理论计算性质

• Acid pKa: 13.553569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.148867
• LogD (pH = 7.4): 2.1488667
• Log P: 2.148867
• 摩尔折射率: 76.0384 cm^3
• 极化性: 28.476063 Å^3
• 极化表面积: 49.41 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

• 疏水性(logP): 2.223

产品相关信息

• 纯度: 95%