methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-phenyl-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase编号: 208434
• 分子式: C17H15NO6
• 平均质量: 329.3041
• 单一同位素质量: 329.08993721
• SMILES: c12c(C(C(=C(O1)N)C(=O)OC)c1ccccc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)oc(cc2=O)CO
• InChI: InChI=1S/C17H15NO6/c1-22-17(21)13-12(9-5-3-2-4-6-9)15-14(24-16(13)18)11(20)7-10(8-19)23-15/h2-7,12,19H,8,18H2,1H3
• InChIKey: PJGCZQYFNMLDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-phenyl-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC传统名: methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-phenyl-4H-pyrano[3,2-b]pyran-3-carboxylate

登记号

• PubChem SID: 164264344
• PubChem CID: 4430224

理论计算性质

• Acid pKa: 14.347339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8290165
• LogD (pH = 7.4): 0.8293411
• Log P: 0.82934535
• 摩尔折射率: 96.9924 cm^3
• 极化性: 32.44812 Å^3
• 极化表面积: 108.08 Å^2
• 可自由旋转的化学键: 4
• 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