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

• ChemBase编号: 200497
• 分子式: C20H16N2O7
• 平均质量: 396.35024
• 单一同位素质量: 396.09575086
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccccc1)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)c1ccccc1
• InChI: InChI=1S/C20H16N2O7/c1-27-12-9-8-11-13(16(12)28-2)19(25)29-15(11)14-17(23)21-20(26)22(18(14)24)10-6-4-3-5-7-10/h3-9,15,24H,1-2H3,(H,21,23,26)
• InChIKey: GHNYWOQKGLYBDI-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-phenyl-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-phenyl-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164256407
• PubChem CID: 3796201

理论计算性质

• Acid pKa: 7.020066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.055139
• LogD (pH = 7.4): 1.5311344
• Log P: 2.068056
• 摩尔折射率: 109.0271 cm^3
• 极化性: 38.179394 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 4
• 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