5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 185915
• 分子式: C15H14N2O6S
• 平均质量: 350.34646
• 单一同位素质量: 350.05725718
• SMILES: c1(c(n(c(=S)[nH]c1=O)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=S)n(c1O)C
• InChI: InChI=1S/C15H14N2O6S/c1-17-13(19)9(12(18)16-15(17)24)10-6-4-5-7(21-2)11(22-3)8(6)14(20)23-10/h4-5,10,19H,1-3H3,(H,16,18,24)
• InChIKey: HFIWMQRYZPTURO-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)-6-hydroxy-1-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-methyl-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164241825
• PubChem CID: 3525688

理论计算性质

• Acid pKa: 6.455881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2544106
• LogD (pH = 7.4): 0.3104329
• Log P: 1.2999673
• 摩尔折射率: 97.2404 cm^3
• 极化性: 33.795097 Å^3
• 极化表面积: 97.33 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: Tautomers
• 分类: Derivatives & analogs of Natural Compounds