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

• ChemBase编号: 185924
• 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)Cc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)Cc1ccccc1
• InChI: InChI=1S/C21H18N2O7/c1-28-13-9-8-12-14(17(13)29-2)20(26)30-16(12)15-18(24)22-21(27)23(19(15)25)10-11-6-4-3-5-7-11/h3-9,16,25H,10H2,1-2H3,(H,22,24,27)
• InChIKey: LUYBGRYMOONBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-benzyl-5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241834
• PubChem CID: 3725394

理论计算性质

• Acid pKa: 6.201266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0557942
• LogD (pH = 7.4): 0.9099884
• Log P: 2.1345708
• 摩尔折射率: 113.8621 cm^3
• 极化性: 40.02115 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 & Rotamers
• 分类: Rare Derivatives of Natural Compounds