4,6-dimethyl-2-oxo-N-[(1S)-1-phenylethyl]-2H-pyran-5-carboxamide

• ChemBase ID: 187667
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(C(=O)N[C@H](c2ccccc2)C)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C16H17NO3/c1-10-9-14(18)20-12(3)15(10)16(19)17-11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,17,19)/t11-/m0/s1
• InChIKey: KHQYNBWURPQNPT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-oxo-N-[(1S)-1-phenylethyl]-2H-pyran-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-6-oxo-N-[(1S)-1-phenylethyl]pyran-3-carboxamide

Database IDs

• PubChem SID: 164243577
• PubChem CID: 5421937

CALCULATED PROPERTIES

• Acid pKa: 15.178044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1842422
• LogD (pH = 7.4): 2.1842914
• Log P: 2.1842918
• Molar Refractivity: 77.9461 cm^3
• Polarizability: 29.501245 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds