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

• ChemBase编号: 227607
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1Oc2cc(C)[nH]c(=O)c2C(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H15NO5/c1-9-6-14-16(17(20)18-9)11(8-15(19)23-14)10-2-3-12-13(7-10)22-5-4-21-12/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,20)
• InChIKey: NTGTVNXUBUREJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283517
• PubChem CID: 71754732

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.915855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8524932
• LogD (pH = 7.4): 0.8523774
• Log P: 0.8524947
• 摩尔折射率: 83.09 cm^3
• 极化性: 31.29067 Å^3
• 极化表面积: 73.86 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds