5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 185870
• 分子式: C21H18N2O8
• 平均质量: 426.37622
• 单一同位素质量: 426.10631555
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H18N2O8/c1-28-11-6-4-5-10(9-11)23-19(25)15(18(24)22-21(23)27)16-12-7-8-13(29-2)17(30-3)14(12)20(26)31-16/h4-9,16,25H,1-3H3,(H,22,24,27)
• InChIKey: XZQUSEMXJRUMHM-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-methoxyphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241780
• PubChem CID: 3660110

理论计算性质

• Acid pKa: 6.9565687
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8954686
• LogD (pH = 7.4): 1.3274856
• Log P: 1.9103849
• 摩尔折射率: 115.4903 cm^3
• 极化性: 40.730515 Å^3
• 极化表面积: 123.63 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

• 简要说明: Lacton form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds