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

• ChemBase编号: 210415
• 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)OC)c1ccc(C(=O)OC)cc1)oc(cc2=O)CO
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)C(=O)OC)oc(cc2=O)CO
• InChI: InChI=1S/C19H17NO8/c1-25-18(23)10-5-3-9(4-6-10)13-14(19(24)26-2)17(20)28-15-12(22)7-11(8-21)27-16(13)15/h3-7,13,21H,8,20H2,1-2H3
• InChIKey: FEMRNRZZFXQOSF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266325
• PubChem CID: 4836635

理论计算性质

• Acid pKa: 14.347339
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8324934
• LogD (pH = 7.4): 0.8328181
• Log P: 0.83282226
• 摩尔折射率: 109.0177 cm^3
• 极化性: 36.942307 Å^3
• 极化表面积: 134.38 Å^2
• 可自由旋转的化学键: 6
• 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