ethyl 2-acetamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate

• ChemBase ID: 186029
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(c(cc2c(n1)CC(OC2)(C)C)C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)c1cc2COC(Cc2nc1NC(=O)C)(C)C
• InChI: InChI=1S/C15H20N2O4/c1-5-20-14(19)11-6-10-8-21-15(3,4)7-12(10)17-13(11)16-9(2)18/h6H,5,7-8H2,1-4H3,(H,16,17,18)
• InChIKey: KITCJXCUOOTGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-acetamido-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164241939
• PubChem CID: 929219

CALCULATED PROPERTIES

• Acid pKa: 11.492116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2403905
• LogD (pH = 7.4): 2.2406297
• Log P: 2.2406666
• Molar Refractivity: 79.2074 cm^3
• Polarizability: 29.71396 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds