2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione

• ChemBase编号: 4677
• 分子式: C19H17NO7S
• 平均质量: 403.40578
• 单一同位素质量: 403.07257289
• SMILES: o1c(c(c(=O)c2cc(cc(c12)N1CCCS1(=O)=O)C)O)c1ccc(c(c1)O)O
• Canonical SMILES: Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O
• InChI: InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
• InChIKey: CEXBEGBNDJVZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione
• IUPAC传统名: 2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxochromen-8-yl]-1$l^{6},2-thiazolidine-1,1-dione
• 别名: 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE

登记号

• PubChem SID: 99443495; 160968109
• PubChem CID: 15942652

理论计算性质

JChem

• Acid pKa: 7.7490807
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2618532
• LogD (pH = 7.4): 1.102766
• Log P: 1.2642908
• 摩尔折射率: 102.5417 cm^3
• 极化性: 39.064606 Å^3
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.88
• LOG S: -2.92
• 溶解度: 4.81e-01 g/l

详细说明

DrugBank - DB07024

Drug information: experimental