1-(4-tert-butylphenyl)-1,4-diazepan-5-one

• ChemBase ID: 266847
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(c2ccc(C(C)(C)C)cc2)CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H22N2O/c1-15(2,3)12-4-6-13(7-5-12)17-10-8-14(18)16-9-11-17/h4-7H,8-11H2,1-3H3,(H,16,18)
• InChIKey: SCASXOZCAPQTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-1,4-diazepan-5-one
• Synonyms: 1-(4-tert-butylphenyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD16040072
• PubChem SID: 164322757
• PubChem CID: 47002844

CALCULATED PROPERTIES

• Acid pKa: 14.991347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5624669
• LogD (pH = 7.4): 2.5862389
• Log P: 2.5865505
• Molar Refractivity: 74.6864 cm^3
• Polarizability: 28.444693 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%