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

• ChemBase编号: 180581
• 分子式: C17H15NO5S
• 平均质量: 345.3697
• 单一同位素质量: 345.06709359
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1C)c1csc(n1)C
• InChI: InChI=1S/C17H15NO5S/c1-9-4-11-15(5-14(9)23-7-16(19)21-3)22-6-12(17(11)20)13-8-24-10(2)18-13/h4-6,8H,7H2,1-3H3
• InChIKey: XTIUPBZFKHSICA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236491
• PubChem CID: 746733

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.484901
• LogD (pH = 7.4): 2.4849036
• Log P: 2.4849036
• 摩尔折射率: 87.3754 cm^3
• 极化性: 33.626446 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: Derivatives & analogs of Natural Compounds