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

• ChemBase编号: 184757
• 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(oc1)cc(OC(C(=O)O)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)O)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C18H17NO5S/c1-4-11-5-12-15(6-14(11)24-10(3)18(21)22)23-7-13(16(12)20)17-19-9(2)8-25-17/h5-8,10H,4H2,1-3H3,(H,21,22)
• InChIKey: JVILWAGZYKXLNC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240667
• PubChem CID: 4361538

理论计算性质

• Acid pKa: 3.0501623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93549234
• LogD (pH = 7.4): -0.11601208
• Log P: 3.3523426
• 摩尔折射率: 91.7012 cm^3
• 极化性: 35.213356 Å^3
• 极化表面积: 85.72 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: Rare Derivatives of Natural Compounds