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

• ChemBase编号: 222854
• 分子式: C18H17NO6S
• 平均质量: 375.39568
• 单一同位素质量: 375.07765827
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1COCC(=O)O)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)COCC(=O)O
• InChI: InChI=1S/C18H17NO6S/c1-3-10-4-11-13(5-12(10)20)25-14(6-24-7-15(21)22)16(17(11)23)18-19-9(2)8-26-18/h4-5,8,20H,3,6-7H2,1-2H3,(H,21,22)
• InChIKey: CMRPFOSTCZOVJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278764
• PubChem CID: 16433129

理论计算性质

• Acid pKa: 3.2324426
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.16125184
• LogD (pH = 7.4): -1.7884214
• Log P: 2.4359734
• 摩尔折射率: 94.839 cm^3
• 极化性: 35.884724 Å^3
• 极化表面积: 105.95 Å^2
• 可自由旋转的化学键: 6
• 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