1-benzoyl-1,4-diazepane

• ChemBase ID: 262132
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCNCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCNCCC1
• InChI: InChI=1S/C12H16N2O/c15-12(11-5-2-1-3-6-11)14-9-4-7-13-8-10-14/h1-3,5-6,13H,4,7-10H2
• InChIKey: OXDBLZCQNCJHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,4-diazepane
• IUPAC Traditional name: 1-benzoyl-1,4-diazepane
• Synonyms: 1-benzoyl-1,4-diazepane

Database IDs

• MDL Number: MFCD05879210
• PubChem SID: 164318042
• PubChem CID: 12289912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.083637
• LogD (pH = 7.4): -0.45075104
• Log P: 0.7952696
• Molar Refractivity: 60.5506 cm^3
• Polarizability: 23.164951 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%