(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 5410
• 分子式: C15H8Br2O6
• 平均质量: 444.02842
• 单一同位素质量: 441.86876198
• SMILES: C\1(=C\c2c(c(c(c(c2)Br)O)Br)O)/C(=O)c2c(cc(cc2O1)O)O
• Canonical SMILES: Oc1cc2O/C(=C\c3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O
• InChI: InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-
• InChIKey: BRPKBUNFOZFULQ-SGAXSIHGSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
• 别名: 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE

登记号

• PubChem SID: 160968839; 99444246
• PubChem CID: 5288217

理论计算性质

JChem

• Acid pKa: 6.175007
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.0921226
• LogD (pH = 7.4): 2.6654296
• Log P: 4.1755185
• 摩尔折射率: 90.2155 cm^3
• 极化性: 33.76026 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.09
• LOG S: -3.93
• 溶解度: 5.27e-02 g/l

详细说明

DrugBank - DB07775

Drug information: experimental