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

• ChemBase编号: 185676
• 分子式: C22H20N2O7
• 平均质量: 424.4034
• 单一同位素质量: 424.12705099
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)CC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H20N2O7/c1-4-11-5-7-12(8-6-11)24-20(26)16(19(25)23-22(24)28)17-13-9-10-14(29-2)18(30-3)15(13)21(27)31-17/h5-10,17,26H,4H2,1-3H3,(H,23,25,28)
• InChIKey: WKDIUKSBTUUMNA-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-(4-ethylphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(4-ethylphenyl)-6-hydroxy-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241586
• PubChem CID: 3821453

理论计算性质

• Acid pKa: 7.131691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0160236
• LogD (pH = 7.4): 2.5652566
• Log P: 3.0260463
• 摩尔折射率: 118.6693 cm^3
• 极化性: 41.761494 Å^3
• 极化表面积: 114.4 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: Tautomers & Roramers
• 分类: Derivatives & analogs of Natural Compounds