methyl 2-{[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 188372
• 分子式: C17H15NO5S
• 平均质量: 345.3697
• 单一同位素质量: 345.06709359
• SMILES: c1(c(=O)c2c(oc1)cc(cc2C)OCC(=O)OC)c1nc(cs1)C
• Canonical SMILES: COC(=O)COc1cc(C)c2c(c1)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C17H15NO5S/c1-9-4-11(22-7-14(19)21-3)5-13-15(9)16(20)12(6-23-13)17-18-10(2)8-24-17/h4-6,8H,7H2,1-3H3
• InChIKey: SUKQHLUNQRGABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[5-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164244282
• PubChem CID: 854965

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.484903
• LogD (pH = 7.4): 2.4849036
• Log P: 2.4849036
• 摩尔折射率: 87.3754 cm^3
• 极化性: 33.628426 Å^3
• 极化表面积: 74.72 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