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

• ChemBase编号: 180838
• 分子式: C18H15NO6S
• 平均质量: 373.3798
• 单一同位素质量: 373.06200821
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2OC(=O)C)OC(=O)C)c1nc(sc1)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(c(o2)C)c1csc(n1)C
• InChI: InChI=1S/C18H15NO6S/c1-8-16(13-7-26-9(2)19-13)18(22)17-14(23-8)5-12(24-10(3)20)6-15(17)25-11(4)21/h5-7H,1-4H3
• InChIKey: HCTTYQIAIDWHPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236748
• PubChem CID: 1747666

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9218682
• LogD (pH = 7.4): 1.9218708
• Log P: 1.9218708
• 摩尔折射率: 93.1012 cm^3
• 极化性: 35.633965 Å^3
• 极化表面积: 91.79 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

• 简要说明: 2 Rotamers (~8:1)
• 分类: Rare Derivatives of Natural Compounds