6-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7-hydroxy-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 186097
• 分子式: C16H14N2O6S
• 平均质量: 362.35716
• 单一同位素质量: 362.05725718
• SMILES: c1(c(=O)n2c(nc1O)SCC2)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)nc2n(c1=O)CCS2
• InChI: InChI=1S/C16H14N2O6S/c1-22-8-4-3-7-9(12(8)23-2)15(21)24-11(7)10-13(19)17-16-18(14(10)20)5-6-25-16/h3-4,11,19H,5-6H2,1-2H3
• InChIKey: DDLKCLMBKDNNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7-hydroxy-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-7-hydroxy-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

登记号

• PubChem SID: 164242007
• PubChem CID: 3815606

理论计算性质

• Acid pKa: 6.7184815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6735256
• LogD (pH = 7.4): 0.9359638
• Log P: 1.699015
• 摩尔折射率: 98.7834 cm^3
• 极化性: 34.19537 Å^3
• 极化表面积: 97.66 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

• 简要说明: Lacton form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds