ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate

• ChemBase编号: 216243
• 分子式: C19H17NO8
• 平均质量: 387.34018
• 单一同位素质量: 387.09541651
• SMILES: c12c(C(C(=C(O1)N)C(=O)OCC)c1cc3c(OCO3)cc1)oc(cc2=O)CO
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc3c(c1)OCO3)oc(cc2=O)CO
• InChI: InChI=1S/C19H17NO8/c1-2-24-19(23)15-14(9-3-4-12-13(5-9)26-8-25-12)17-16(28-18(15)20)11(22)6-10(7-21)27-17/h3-6,14,21H,2,7-8,20H2,1H3
• InChIKey: AVIBKBXCESPSQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

登记号

• PubChem SID: 164272153
• PubChem CID: 16406655

理论计算性质

• LogD (pH = 5.5): 0.80905867
• LogD (pH = 7.4): 0.80938256
• Log P: 0.80938673
• 摩尔折射率: 107.5079 cm^3
• 极化性: 36.835403 Å^3
• 极化表面积: 126.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.347339
• 质子受体: 8
• 质子供体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds