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

• ChemBase编号: 4603
• 分子式: C18H12Br2N2O3
• 平均质量: 464.10748
• 单一同位素质量: 461.92146625
• SMILES: c1c2ccccc2ccc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
• InChIKey: LVLHTGJPIBVDTM-ZVBGSRNCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968035; 99443420
• PubChem CID: 46937037

理论计算性质

JChem

• Acid pKa: 6.4415503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.8361897
• LogD (pH = 7.4): 3.8108158
• Log P: 4.882986
• 摩尔折射率: 103.8931 cm^3
• 极化性: 39.655216 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: 5.32
• LOG S: -5.0
• 溶解度: 4.63e-03 g/l

详细说明

DrugBank - DB06949

Drug information: experimental