1-(1,4-diazepan-1-yl)-2-phenoxyethan-1-one

• ChemBase ID: 262365
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)COc2ccccc2)CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)COc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)11-17-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
• InChIKey: MVYWUEOILJVYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-phenoxyethanone
• Synonyms: 1-(1,4-diazepan-1-yl)-2-phenoxyethan-1-one

Database IDs

• MDL Number: MFCD05879208
• PubChem SID: 164318275
• PubChem CID: 20113821

CALCULATED PROPERTIES

• Acid pKa: 16.574553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4211588
• LogD (pH = 7.4): -0.78843683
• Log P: 0.45799875
• Molar Refractivity: 65.8422 cm^3
• Polarizability: 25.900362 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%