4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

• ChemBase编号: 4751
• 分子式: C14H9Br3N2O3
• 平均质量: 492.94486
• 单一同位素质量: 489.81632816
• SMILES: c1cc(Br)ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: Brc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C14H9Br3N2O3/c15-9-3-1-7(2-4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
• InChIKey: HKNUDJDAVYPTGD-NGYBGAFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• IUPAC传统名: 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
• 别名: 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide

登记号

• PubChem SID: 160968183; 99443569
• PubChem CID: 46937050

理论计算性质

JChem

• Acid pKa: 6.4415307
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.6154656
• LogD (pH = 7.4): 3.5899384
• Log P: 4.662262
• 摩尔折射率: 95.0657 cm^3
• 极化性: 35.524075 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.95
• LOG S: -4.73
• 溶解度: 9.12e-03 g/l

详细说明

DrugBank - DB07098

Drug information: experimental