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

• ChemBase编号: 185806
• 分子式: C15H14N2O7
• 平均质量: 334.28086
• 单一同位素质量: 334.0801008
• SMILES: c1(c(n(c(=O)[nH]c1=O)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)C
• InChI: InChI=1S/C15H14N2O7/c1-17-13(19)9(12(18)16-15(17)21)10-6-4-5-7(22-2)11(23-3)8(6)14(20)24-10/h4-5,10,19H,1-3H3,(H,16,18,21)
• InChIKey: MFLPRSYMBSZBLP-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-methyl-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-methyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241716
• PubChem CID: 3634117

理论计算性质

• Acid pKa: 6.0542674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30323195
• LogD (pH = 7.4): -0.9531429
• Log P: 0.41009766
• 摩尔折射率: 89.2495 cm^3
• 极化性: 30.544514 Å^3
• 极化表面积: 114.4 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: Lacton form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds