7-methyl-4-(2,4,6-trimethoxyphenyl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227981
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(cc(cc1OC)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1C1CC(=O)Oc2c1c(=O)[nH]c(c2)C)OC
• InChI: InChI=1S/C18H19NO6/c1-9-5-14-17(18(21)19-9)11(8-15(20)25-14)16-12(23-3)6-10(22-2)7-13(16)24-4/h5-7,11H,8H2,1-4H3,(H,19,21)
• InChIKey: GIJLHCUWBDSHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(2,4,6-trimethoxyphenyl)-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 7-methyl-4-(2,4,6-trimethoxyphenyl)-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283891
• PubChem CID: 71755100

理论计算性质

• Acid pKa: 10.888399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86634684
• LogD (pH = 7.4): 0.86622345
• Log P: 0.8663484
• 摩尔折射率: 91.5222 cm^3
• 极化性: 34.54972 Å^3
• 极化表面积: 83.09 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

• 分类: Derivatives & analogs of Natural Compounds