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

• ChemBase编号: 187944
• 分子式: C21H18N2O7S
• 平均质量: 442.44182
• 单一同位素质量: 442.08347193
• SMILES: c1(c(n(c(=S)[nH]c1=O)c1ccc(cc1)OC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=S)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H18N2O7S/c1-27-11-6-4-10(5-7-11)23-19(25)15(18(24)22-21(23)31)16-12-8-9-13(28-2)17(29-3)14(12)20(26)30-16/h4-9,16,25H,1-3H3,(H,22,24,31)
• InChIKey: KDLXEDNOLRKPFB-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-sulfanylidene-3H-pyrimidin-4-one

登记号

• PubChem SID: 164243854
• PubChem CID: 3731895

理论计算性质

• Acid pKa: 7.0051184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.786971
• LogD (pH = 7.4): 2.2624297
• Log P: 2.8002543
• 摩尔折射率: 123.4812 cm^3
• 极化性: 44.021507 Å^3
• 极化表面积: 106.56 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