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

• ChemBase编号: 192208
• 分子式: C16H16N2O6S
• 平均质量: 364.37304
• 单一同位素质量: 364.07290724
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(C)c(=S)n(c1=O)C
• InChI: InChI=1S/C16H16N2O6S/c1-17-13(19)10(14(20)18(2)16(17)25)11-7-5-6-8(22-3)12(23-4)9(7)15(21)24-11/h5-6,11,19H,1-4H3
• InChIKey: IUOVJPRYIXFDHG-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-1,3-dimethyl-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-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164248118
• PubChem CID: 5111786

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4832386
• LogD (pH = 7.4): 0.58276224
• Log P: 1.5236433
• 摩尔折射率: 102.1371 cm^3
• 极化性: 35.623783 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.5108523

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds