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

• ChemBase编号: 4604
• 分子式: C14H9Br2ClN2O3
• 平均质量: 448.49386
• 单一同位素质量: 445.86684384
• SMILES: c1cc(Cl)ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: Clc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
• InChIKey: ZDMUFSJTENTNDA-NGYBGAFCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968036; 99443421
• PubChem CID: 46937038

理论计算性质

JChem

• Acid pKa: 6.4415264
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.4507575
• LogD (pH = 7.4): 3.4251957
• Log P: 4.497554
• 摩尔折射率: 92.2477 cm^3
• 极化性: 34.413784 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: 5.0
• LOG S: -4.64
• 溶解度: 1.02e-02 g/l

详细说明

DrugBank - DB06950

Drug information: experimental