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

• ChemBase编号: 223130
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CCCC(=O)O)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)CCCC(=O)O
• InChI: InChI=1S/C19H19NO5S/c1-3-11-7-12-15(8-13(11)21)25-14(5-4-6-16(22)23)17(18(12)24)19-20-10(2)9-26-19/h7-9,21H,3-6H2,1-2H3,(H,22,23)
• InChIKey: CAIIQVGXMXEZRA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279040
• PubChem CID: 5505366

理论计算性质

• Acid pKa: 3.772139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6971508
• LogD (pH = 7.4): -0.5994724
• Log P: 3.4531915
• 摩尔折射率: 97.8509 cm^3
• 极化性: 36.97473 Å^3
• 极化表面积: 96.72 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