ethyl 2-amino-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate

• ChemBase ID: 191146
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(OC(=C(C2c2ccccc2)C(=O)OCC)N)c2c([nH]c1=O)cccc2
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N2O4/c1-2-26-21(25)17-15(12-8-4-3-5-9-12)16-18(27-19(17)22)13-10-6-7-11-14(13)23-20(16)24/h3-11,15H,2,22H2,1H3,(H,23,24)
• InChIKey: WIQAAFXWVGRNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247056
• PubChem CID: 2929563

CALCULATED PROPERTIES

• Acid pKa: 12.687702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5666122
• LogD (pH = 7.4): 2.567784
• Log P: 2.567801
• Molar Refractivity: 112.3388 cm^3
• Polarizability: 38.40981 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds