6-ethyl-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 181955
• 分子式: C18H17NO4S
• 平均质量: 343.39688
• 单一同位素质量: 343.08782903
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1C)cc(c(c2)CC)OC(=O)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1scc(n1)C)C
• InChI: InChI=1S/C18H17NO4S/c1-5-12-6-13-15(7-14(12)23-11(4)20)22-10(3)16(17(13)21)18-19-9(2)8-24-18/h6-8H,5H2,1-4H3
• InChIKey: TYTWXYSDYBZJEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237865
• PubChem CID: 927855

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2725995
• LogD (pH = 7.4): 3.2726
• Log P: 3.2726
• 摩尔折射率: 91.611 cm^3
• 极化性: 34.723553 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4
• 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