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

• ChemBase编号: 188091
• 分子式: C16H13NO4S
• 平均质量: 315.34372
• 单一同位素质量: 315.0565289
• SMILES: c1(c(=O)c2c(oc1)cc(cc2C)OC(=O)C)c1nc(sc1)C
• Canonical SMILES: CC(=O)Oc1cc(C)c2c(c1)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-14-15(8)16(19)12(6-20-14)13-7-22-9(2)17-13/h4-7H,1-3H3
• InChIKey: COOBYCWYAKXDMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244001
• PubChem CID: 854597

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6259558
• LogD (pH = 7.4): 2.6259584
• Log P: 2.6259584
• 摩尔折射率: 81.1909 cm^3
• 极化性: 31.059381 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 3
• 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