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

• ChemBase编号: 227760
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H17NO5/c1-9-6-14-16(17(20)18-9)11(8-15(19)23-14)10-4-5-12(21-2)13(7-10)22-3/h4-7,11H,8H2,1-3H3,(H,18,20)
• InChIKey: SPEQKETVBYHXBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283670
• PubChem CID: 71754880

理论计算性质

• Acid pKa: 10.915855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0240182
• LogD (pH = 7.4): 1.0239023
• Log P: 1.0240196
• 摩尔折射率: 85.059 cm^3
• 极化性: 32.00774 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 3
• 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