5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 222384
• 分子式: C21H18N2O7
• 平均质量: 410.37682
• 单一同位素质量: 410.11140093
• SMILES: N1(C(=O)NC(=O)C(C1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2C1C(=O)NC(=O)N(C1=O)c1ccccc1C
• InChI: InChI=1S/C21H18N2O7/c1-10-6-4-5-7-12(10)23-19(25)15(18(24)22-21(23)27)16-11-8-9-13(28-2)17(29-3)14(11)20(26)30-16/h4-9,15-16H,1-3H3,(H,22,24,27)
• InChIKey: NOCKKTWDROTOSL-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)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164278294
• PubChem CID: 42649008

理论计算性质

• Acid pKa: 3.4808235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41672933
• LogD (pH = 7.4): 0.08382572
• Log P: 2.1771796
• 摩尔折射率: 103.0127 cm^3
• 极化性: 39.643883 Å^3
• 极化表面积: 111.24 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: Lactone form in DMSO & Tautomers
• 分类: Derivatives & analogs of Natural Compounds