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

• ChemBase ID: 210058
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c12c(OC(=C(C2c2ccccc2)C(=O)OC)N)cc([nH]c1=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H16N2O4/c1-9-8-11-13(16(20)19-9)12(10-6-4-3-5-7-10)14(15(18)23-11)17(21)22-2/h3-8,12H,18H2,1-2H3,(H,19,20)
• InChIKey: GBGQATNOMGAAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-7-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-7-methyl-5-oxo-4-phenyl-4H,6H-pyrano[3,2-c]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164265968
• PubChem CID: 2754040

CALCULATED PROPERTIES

• Acid pKa: 11.071583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1860828
• LogD (pH = 7.4): 1.1872212
• Log P: 1.1873187
• Molar Refractivity: 96.1754 cm^3
• Polarizability: 32.22285 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds