4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227640
• 分子式: C17H15NO6
• 平均质量: 329.3041
• 单一同位素质量: 329.08993721
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H15NO6/c1-8-3-11-15(17(20)18-8)10(6-14(19)24-11)9-4-12(21-2)16-13(5-9)22-7-23-16/h3-5,10H,6-7H2,1-2H3,(H,18,20)
• InChIKey: CBIJSRALKPIMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283550
• PubChem CID: 71754764

理论计算性质

• Acid pKa: 10.915348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8049229
• LogD (pH = 7.4): 0.80480695
• Log P: 0.80492437
• 摩尔折射率: 84.3627 cm^3
• 极化性: 32.006706 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 2
• 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