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

• ChemBase编号: 188302
• 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)[nH]c1=O)C(CC)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: CCC(n1c(=S)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC)C
• InChI: InChI=1S/C18H20N2O6S/c1-5-8(2)20-16(22)12(15(21)19-18(20)27)13-9-6-7-10(24-3)14(25-4)11(9)17(23)26-13/h6-8,13,22H,5H2,1-4H3,(H,19,21,27)
• InChIKey: OSGJRKXNIUBYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-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)-6-hydroxy-1-(sec-butyl)-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164244212
• PubChem CID: 3260812

理论计算性质

• Acid pKa: 6.585774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.561649
• LogD (pH = 7.4): 1.7208871
• Log P: 2.5958726
• 摩尔折射率: 110.9318 cm^3
• 极化性: 39.284245 Å^3
• 极化表面积: 97.33 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