4-phenyl-1,4-diazepan-2-one

• ChemBase ID: 242074
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(CC(=O)NCCC1)c1ccccc1
• Canonical SMILES: O=C1NCCCN(C1)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c14-11-9-13(8-4-7-12-11)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,14)
• InChIKey: FULYNFQIKMDEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,4-diazepan-2-one
• IUPAC Traditional name: 4-phenyl-1,4-diazepan-2-one
• Synonyms: 4-phenyl-1,4-diazepan-2-one

Database IDs

• MDL Number: MFCD22565978
• PubChem SID: 164297984
• PubChem CID: 14437515

CALCULATED PROPERTIES

• Acid pKa: 14.633631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8644405
• LogD (pH = 7.4): 0.8644412
• Log P: 0.8644412
• Molar Refractivity: 56.1865 cm^3
• Polarizability: 21.153347 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.115

Product Information

• Purity: 95%