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

• ChemBase编号: 185622
• 分子式: C22H20N2O8
• 平均质量: 440.4028
• 单一同位素质量: 440.12196561
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H20N2O8/c1-29-12-6-4-11(5-7-12)10-24-20(26)16(19(25)23-22(24)28)17-13-8-9-14(30-2)18(31-3)15(13)21(27)32-17/h4-9,17,26H,10H2,1-3H3,(H,23,25,28)
• InChIKey: WOHKVQKOIYVPDL-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-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164241532
• PubChem CID: 3740794

理论计算性质

• Acid pKa: 6.132696
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8859732
• LogD (pH = 7.4): 0.6878732
• Log P: 1.9768995
• 摩尔折射率: 120.3253 cm^3
• 极化性: 42.569996 Å^3
• 极化表面积: 123.63 Å^2
• 可自由旋转的化学键: 6
• 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