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

• ChemBase编号: 4750
• 分子式: C18H18Br2N2O3
• 平均质量: 470.15512
• 单一同位素质量: 467.96841645
• SMILES: CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N/N=C/c1cc(Br)c(c(c1O)Br)O
• InChI: InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
• InChIKey: FVJUELRQTOWYRY-ZVBGSRNCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968182; 99443568
• PubChem CID: 46937049

理论计算性质

JChem

• Acid pKa: 6.4415565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.3917694
• LogD (pH = 7.4): 4.366444
• Log P: 5.4385657
• 摩尔折射率: 106.1088 cm^3
• 极化性: 39.559822 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.7
• LOG S: -5.31
• 溶解度: 2.28e-03 g/l

详细说明

DrugBank - DB07097

Drug information: experimental