ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 183047
• 分子式: C17H15NO5S
• 平均质量: 345.3697
• 单一同位素质量: 345.06709359
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)C)C(=O)OCC)c1nc(sc1)C
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1csc(n1)C)C
• InChI: InChI=1S/C17H15NO5S/c1-4-22-17(21)16-14(11-7-24-9(3)18-11)15(20)13-8(2)5-10(19)6-12(13)23-16/h5-7,19H,4H2,1-3H3
• InChIKey: AQMSHZKHASSMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164238957
• PubChem CID: 5420846

理论计算性质

• Acid pKa: 6.523904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0398018
• LogD (pH = 7.4): 2.1704228
• Log P: 3.078794
• 摩尔折射率: 88.8624 cm^3
• 极化性: 33.558636 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 4
• 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