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

• ChemBase编号: 235659
• 分子式: C11H12BrClN2O2
• 平均质量: 319.58218
• 单一同位素质量: 317.97706731
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCC(=O)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C11H12BrClN2O2/c1-7-4-8(12)2-3-9(7)15-11(17)6-14-10(16)5-13/h2-4H,5-6H2,1H3,(H,14,16)(H,15,17)
• InChIKey: APRUFSPQGDJZOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06341996
• PubChem SID: 164291569
• PubChem CID: 2079404

理论计算性质

• Acid pKa: 9.613425
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9251611
• LogD (pH = 7.4): 1.9228449
• Log P: 1.9251908
• 摩尔折射率: 71.1417 cm^3
• 极化性: 26.668776 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

分子性质

理化性质

• 疏水性(logP): 1.793

产品相关信息

• 纯度: 95%