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

• ChemBase编号: 194049
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC(C)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)CCCC(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)6-5-9-22-18(24)14(17(23)21-20(22)26)15-11-7-8-12(27-3)16(28-4)13(11)19(25)29-15/h7-8,10,15,24H,5-6,9H2,1-4H3,(H,21,23,26)
• InChIKey: ISAGSMUXZHRIQH-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-(4-methylpentyl)-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-(4-methylpentyl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249959
• PubChem CID: 4208496

理论计算性质

• Acid pKa: 6.3252707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4050813
• LogD (pH = 7.4): 1.3560951
• Log P: 2.4655845
• 摩尔折射率: 112.2727 cm^3
• 极化性: 39.656628 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 7
• 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