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

• ChemBase编号: 187200
• 分子式: C21H18N2O7
• 平均质量: 410.37682
• 单一同位素质量: 410.11140093
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1cc(ccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)c1cccc(c1)C
• InChI: InChI=1S/C21H18N2O7/c1-10-5-4-6-11(9-10)23-19(25)15(18(24)22-21(23)27)16-12-7-8-13(28-2)17(29-3)14(12)20(26)30-16/h4-9,16,25H,1-3H3,(H,22,24,27)
• InChIKey: NILAAIMZUGEUBG-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-methylphenyl)-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-methylphenyl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164243110
• PubChem CID: 3753350

理论计算性质

• Acid pKa: 7.085097
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5703342
• LogD (pH = 7.4): 2.0896628
• Log P: 2.5814774
• 摩尔折射率: 114.0683 cm^3
• 极化性: 39.933743 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Lactone form & Tautomers
• 分类: Rare Derivatives of Natural Compounds