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

• ChemBase编号: 185881
• 分子式: C17H16N2O7
• 平均质量: 360.31814
• 单一同位素质量: 360.09575086
• SMILES: c1(c(n(c(=O)[nH]c1=O)CC=C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H16N2O7/c1-4-7-19-15(21)11(14(20)18-17(19)23)12-8-5-6-9(24-2)13(25-3)10(8)16(22)26-12/h4-6,12,21H,1,7H2,2-3H3,(H,18,20,23)
• InChIKey: PEQINJFKRBXYTN-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241791
• PubChem CID: 3733694

理论计算性质

• Acid pKa: 6.1245646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0488735
• LogD (pH = 7.4): -0.1553508
• Log P: 1.1413475
• 摩尔折射率: 98.4122 cm^3
• 极化性: 33.93226 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: Lacton form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds