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

• ChemBase编号: 200661
• 分子式: C18H20N2O6S
• 平均质量: 392.4262
• 单一同位素质量: 392.10420737
• SMILES: c1(c(n(c(=S)n(c1=O)CC)CC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)n(CC)c(=S)n(c1=O)CC
• InChI: InChI=1S/C18H20N2O6S/c1-5-19-15(21)12(16(22)20(6-2)18(19)27)13-9-7-8-10(24-3)14(25-4)11(9)17(23)26-13/h7-8,13,21H,5-6H2,1-4H3
• InChIKey: JHCDLTNAIHUDEW-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)-1,3-diethyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

登记号

• PubChem SID: 164256571
• PubChem CID: 3840760

理论计算性质

• Acid pKa: 6.599935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.204069
• LogD (pH = 7.4): 1.3741175
• Log P: 2.2372591
• 摩尔折射率: 111.6343 cm^3
• 极化性: 39.28473 Å^3
• 极化表面积: 88.54 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