1-(oxan-2-ylmethyl)azepane-2,5-dione

• ChemBase ID: 307364
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(C(=O)CCC(=O)CC1)CC1OCCCC1
• Canonical SMILES: O=C1CCN(C(=O)CC1)CC1CCCCO1
• InChI: InChI=1S/C12H19NO3/c14-10-4-5-12(15)13(7-6-10)9-11-3-1-2-8-16-11/h11H,1-9H2
• InChIKey: NTCJVQCRBVNEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-ylmethyl)azepane-2,5-dione
• IUPAC Traditional name: 1-(oxan-2-ylmethyl)azepane-2,5-dione
• Synonyms: 1-(tetrahydro-2H-pyran-2-ylmethyl)azepane-2,5-dione

Database IDs

• CAS Number: 915924-81-1
• MDL Number: MFCD08059951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37305146
• LogD (pH = 7.4): 0.37305152
• Log P: 0.37305152
• Molar Refractivity: 59.6997 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2