4-(8-methoxy-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: 227985
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc2c(c(c1)OC)OCCO2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H17NO6/c1-9-5-12-16(18(21)19-9)11(8-15(20)25-12)10-6-13(22-2)17-14(7-10)23-3-4-24-17/h5-7,11H,3-4,8H2,1-2H3,(H,19,21)
• InChIKey: INEIYIIKOVYVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-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-(8-methoxy-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: 164283895
• PubChem CID: 71755104

理论计算性质

• Acid pKa: 10.915348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69482195
• LogD (pH = 7.4): 0.694706
• Log P: 0.69482344
• 摩尔折射率: 89.5532 cm^3
• 极化性: 33.83776 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