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: 215146
• 分子式: C14H12N2O7
• 平均质量: 320.25428
• 单一同位素质量: 320.06445073
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H12N2O7/c1-21-6-4-3-5-7(10(6)22-2)13(19)23-9(5)8-11(17)15-14(20)16-12(8)18/h3-4,9H,1-2H3,(H3,15,16,17,18,20)
• InChIKey: BIKJSVALRAWGNY-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-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-6-hydroxy-1,3-dihydropyrimidine-2,4-dione

登记号

• PubChem SID: 164271056
• PubChem CID: 3604940

理论计算性质

• Acid pKa: 6.0416574
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.07677174
• LogD (pH = 7.4): -1.1903018
• Log P: 0.18642159
• 摩尔折射率: 84.3528 cm^3
• 极化性: 28.72921 Å^3
• 极化表面积: 123.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds