6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 180627
• 分子式: C16H13NO5S
• 平均质量: 331.34312
• 单一同位素质量: 331.05144352
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)O)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)C(=O)O
• InChI: InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)
• InChIKey: PFGDGIBMAMLUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxylic acid

登记号

• PubChem SID: 164236537
• PubChem CID: 5413087

理论计算性质

• Acid pKa: 1.5874428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6815697
• LogD (pH = 7.4): -1.5196043
• Log P: 2.7873275
• 摩尔折射率: 83.9457 cm^3
• 极化性: 31.491163 Å^3
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds