4-benzyl-1,4-oxazepan-3-one

• ChemBase ID: 58125
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(ccccc1)CN1C(=O)COCCC1
• Canonical SMILES: O=C1COCCCN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO2/c14-12-10-15-8-4-7-13(12)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
• InChIKey: JQTFNRBQFFGXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,4-oxazepan-3-one
• IUPAC Traditional name: 4-benzyl-1,4-oxazepan-3-one
• Synonyms: 4-Benzyl-1,4-oxazepan-3-one

Database IDs

• MDL Number: MFCD15146415
• PubChem SID: 162062888
• PubChem CID: 46318286

CALCULATED PROPERTIES

• Acid pKa: 19.77921
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85585016
• LogD (pH = 7.4): 0.85585016
• Log P: 0.85585016
• Molar Refractivity: 58.2217 cm^3
• Polarizability: 22.544464 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false