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

• ChemBase编号: 185704
• 分子式: C22H20N2O9
• 平均质量: 456.4022
• 单一同位素质量: 456.11688023
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC)OC
• InChI: InChI=1S/C22H20N2O9/c1-29-10-5-7-13(30-2)12(9-10)24-20(26)16(19(25)23-22(24)28)17-11-6-8-14(31-3)18(32-4)15(11)21(27)33-17/h5-9,17,26H,1-4H3,(H,23,25,28)
• InChIKey: BUZVDZNKAJCUCN-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-6-hydroxy-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241614
• PubChem CID: 3697911

理论计算性质

• Acid pKa: 6.8733788
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7347121
• LogD (pH = 7.4): 1.1068152
• Log P: 1.7527136
• 摩尔折射率: 121.9535 cm^3
• 极化性: 43.28451 Å^3
• 极化表面积: 132.86 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 & Rotamers
• 分类: Derivatives & analogs of Natural Compounds