methyl 2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 208978
• 分子式: C19H20N2O6
• 平均质量: 372.3719
• 单一同位素质量: 372.13213637
• SMILES: c12C(C(=C(Oc1cc([nH]c2=O)C)N)C(=O)OC)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccc(c1OC)OC)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C19H20N2O6/c1-9-8-12-14(18(22)21-9)13(15(17(20)27-12)19(23)26-4)10-6-5-7-11(24-2)16(10)25-3/h5-8,13H,20H2,1-4H3,(H,21,22)
• InChIKey: UEIYZJVRZWSAFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-amino-4-(2,3-dimethoxyphenyl)-7-methyl-5-oxo-4H,6H-pyrano[3,2-c]pyridine-3-carboxylate

登记号

• PubChem SID: 164264888
• PubChem CID: 4325951

理论计算性质

• Acid pKa: 11.057121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8707433
• LogD (pH = 7.4): 0.87187594
• Log P: 0.8719762
• 摩尔折射率: 109.1018 cm^3
• 极化性: 37.304024 Å^3
• 极化表面积: 109.11 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