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

• ChemBase编号: 194684
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c12c(OC(=C(C2c2ccc(cc2)OC)C(=O)OC)N)cc([nH]c1=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H18N2O5/c1-9-8-12-14(17(21)20-9)13(10-4-6-11(23-2)7-5-10)15(16(19)25-12)18(22)24-3/h4-8,13H,19H2,1-3H3,(H,20,21)
• InChIKey: CYTLSYCGVLNAOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250594
• PubChem CID: 2754019

理论计算性质

• Acid pKa: 11.071567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0284116
• LogD (pH = 7.4): 1.02955
• Log P: 1.0296475
• 摩尔折射率: 102.6386 cm^3
• 极化性: 34.76019 Å^3
• 极化表面积: 99.88 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