2-oxo-N-[(3R)-2-oxoazepan-3-yl]-2H-pyran-5-carboxamide

• ChemBase ID: 188747
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(C(=O)N[C@H]2C(=O)NCCCC2)coc(=O)cc1
• Canonical SMILES: O=C1NCCCC[C@H]1NC(=O)c1ccc(=O)oc1
• InChI: InChI=1S/C12H14N2O4/c15-10-5-4-8(7-18-10)11(16)14-9-3-1-2-6-13-12(9)17/h4-5,7,9H,1-3,6H2,(H,13,17)(H,14,16)/t9-/m1/s1
• InChIKey: KHDKNGHCAJDKHR-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[(3R)-2-oxoazepan-3-yl]-2H-pyran-5-carboxamide
• IUPAC Traditional name: 6-oxo-N-[(3R)-2-oxoazepan-3-yl]pyran-3-carboxamide

Database IDs

• PubChem SID: 164244657
• PubChem CID: 1427598

CALCULATED PROPERTIES

• Acid pKa: 12.5217285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4451644
• LogD (pH = 7.4): -0.44515407
• Log P: -0.445151
• Molar Refractivity: 63.5044 cm^3
• Polarizability: 24.166594 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds