5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 193866
• 分子式: C17H18N2O6S
• 平均质量: 378.39962
• 单一同位素质量: 378.08855731
• SMILES: c1(c(=O)n(c(nc1O)SC)CC)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)nc(n(c1=O)CC)SC
• InChI: InChI=1S/C17H18N2O6S/c1-5-19-15(21)11(14(20)18-17(19)26-4)12-8-6-7-9(23-2)13(24-3)10(8)16(22)25-12/h6-7,12,20H,5H2,1-4H3
• InChIKey: WQIVEIKTKVFONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)pyrimidin-4-one

登记号

• PubChem SID: 164249776
• PubChem CID: 3836728

理论计算性质

• Acid pKa: 6.8527164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4681764
• LogD (pH = 7.4): 1.8317609
• Log P: 2.4870334
• 摩尔折射率: 105.2978 cm^3
• 极化性: 36.729195 Å^3
• 极化表面积: 97.66 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