3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide

• ChemBase编号: 5662
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: N(=C\c1c(OC)ccc2ccccc12)/NC(=O)c1cc(c(cc1)O)O
• Canonical SMILES: COc1ccc2c(c1/C=N/NC(=O)c1ccc(c(c1)O)O)cccc2
• InChI: InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
• InChIKey: TVOPERZEGKBKAY-RGVLZGJSSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide
• IUPAC传统名: 3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide
• 别名: (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE

登记号

• PubChem SID: 160969089; 99444505
• PubChem CID: 9562794

理论计算性质

JChem

• Acid pKa: 8.332815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1871665
• LogD (pH = 7.4): 3.1402767
• Log P: 3.1878097
• 摩尔折射率: 95.1107 cm^3
• 极化性: 36.53747 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: 3.96
• LOG S: -4.39
• 溶解度: 1.36e-02 g/l

详细说明

DrugBank - DB08034

Drug information: experimental