(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide

• ChemBase编号: 4978
• 分子式: C17H16Br2N2O2
• 平均质量: 440.12914
• 单一同位素质量: 437.95785176
• SMILES: c1(C(=O)C)ccc(C)cc1N[C@H](C(=O)N)c1c(Br)cccc1Br
• Canonical SMILES: Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C
• InChI: InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
• InChIKey: FELUFXCUIYHAPB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
• IUPAC传统名: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
• 别名: (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE

登记号

• PubChem SID: 99443798; 160968410
• PubChem CID: 446106

理论计算性质

JChem

• Acid pKa: 12.161314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.312068
• LogD (pH = 7.4): 4.3120613
• Log P: 4.312068
• 摩尔折射率: 99.2061 cm^3
• 极化性: 37.12329 Å^3
• 极化表面积: 72.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -5.62
• 溶解度: 1.04e-03 g/l

详细说明

DrugBank - DB07327

Drug information: experimental