N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

• ChemBase编号: 5333
• 分子式: C15H13Br2NO2
• 平均质量: 399.07722
• 单一同位素质量: 396.93130266
• SMILES: Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1
• Canonical SMILES: O=C(c1c(C)cccc1C)Nc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)
• InChIKey: IFECSMFQARKPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
• IUPAC传统名: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
• 别名: N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

登记号

• PubChem SID: 99444164; 160968762
• PubChem CID: 25210478

理论计算性质

JChem

• Acid pKa: 6.718592
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.3006253
• LogD (pH = 7.4): 4.578172
• Log P: 5.3259134
• 摩尔折射率: 88.9004 cm^3
• 极化性: 32.782253 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.95
• LOG S: -5.27
• 溶解度: 2.13e-03 g/l

详细说明

DrugBank - DB07693

Drug information: experimental