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

• ChemBase编号: 209070
• 分子式: C20H22N2O7
• 平均质量: 402.39788
• 单一同位素质量: 402.14270105
• SMILES: c12c(OC(=C(C1c1cc(c(c(c1)OC)OC)OC)C(=O)OC)N)cc([nH]c2=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cc(OC)c(c(c1)OC)OC)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C20H22N2O7/c1-9-6-11-15(19(23)22-9)14(16(18(21)29-11)20(24)28-5)10-7-12(25-2)17(27-4)13(8-10)26-3/h6-8,14H,21H2,1-5H3,(H,22,23)
• InChIKey: FFJWSMVBAUKGFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264980
• PubChem CID: 3236868

理论计算性质

• Acid pKa: 11.070551
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7130692
• LogD (pH = 7.4): 0.71420723
• Log P: 0.7143049
• 摩尔折射率: 115.565 cm^3
• 极化性: 39.85118 Å^3
• 极化表面积: 118.34 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