3-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid

• ChemBase编号: 191548
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CCC(=O)O)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)CCC(=O)O
• InChI: InChI=1S/C18H17NO5S/c1-3-10-6-11-14(7-12(10)20)24-13(4-5-15(21)22)16(17(11)23)18-19-9(2)8-25-18/h6-8,20H,3-5H2,1-2H3,(H,21,22)
• InChIKey: ZYEPAHVOEAWWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]propanoic acid
• IUPAC传统名: 3-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-2-yl]propanoic acid

登记号

• PubChem SID: 164247458
• PubChem CID: 5442462

理论计算性质

• Acid pKa: 3.8561008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3337822
• LogD (pH = 7.4): -1.0046537
• Log P: 3.008623
• 摩尔折射率: 93.2499 cm^3
• 极化性: 35.145462 Å^3
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds