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

• ChemBase编号: 4631
• 分子式: C15H12Br2N2O4
• 平均质量: 444.07478
• 单一同位素质量: 441.91638087
• SMILES: COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+
• InChIKey: BMGXNERTVNWBJG-CNHKJKLMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99443449; 160968063
• PubChem CID: 16475583

理论计算性质

JChem

• Acid pKa: 6.4415517
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6890435
• LogD (pH = 7.4): 2.6636817
• Log P: 3.7358382
• 摩尔折射率: 93.9061 cm^3
• 极化性: 34.984184 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.38
• LOG S: -4.25
• 溶解度: 2.51e-02 g/l

详细说明

DrugBank - DB06978

Drug information: experimental