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

• ChemBase编号: 191713
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H17NO5S/c1-4-22-16(20)8-23-12-5-6-13-15(7-12)24-10(2)17(18(13)21)14-9-25-11(3)19-14/h5-7,9H,4,8H2,1-3H3
• InChIKey: MTWPCWDDJLVIOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247623
• PubChem CID: 1181812

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5303602
• LogD (pH = 7.4): 2.5303628
• Log P: 2.5303628
• 摩尔折射率: 92.9019 cm^3
• 极化性: 35.528652 Å^3
• 极化表面积: 74.72 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: Rare Derivatives of Natural Compounds