4-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227479
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(OCC(=C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C20H21NO5/c1-11(2)10-25-15-6-5-13(8-16(15)24-4)14-9-18(22)26-17-7-12(3)21-20(23)19(14)17/h5-8,14H,1,9-10H2,2-4H3,(H,21,23)
• InChIKey: JSGMGEBENKGFCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283389
• PubChem CID: 71754610

理论计算性质

• Acid pKa: 10.915855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9986292
• LogD (pH = 7.4): 1.9985135
• Log P: 1.9986308
• 摩尔折射率: 98.5037 cm^3
• 极化性: 37.267742 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5
• 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