4-(4-methoxyphenyl)-1,4-diazepan-2-one

• ChemBase ID: 256599
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(CC(=O)NCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCCNC(=O)C1
• InChI: InChI=1S/C12H16N2O2/c1-16-11-5-3-10(4-6-11)14-8-2-7-13-12(15)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
• InChIKey: KKOAKZDZAWZPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,4-diazepan-2-one
• Synonyms: 4-(4-methoxyphenyl)-1,4-diazepan-2-one

Database IDs

• MDL Number: MFCD10686935
• PubChem SID: 164312509
• PubChem CID: 28819670

CALCULATED PROPERTIES

• Acid pKa: 14.271588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70676714
• LogD (pH = 7.4): 0.7067699
• Log P: 0.70676994
• Molar Refractivity: 62.6497 cm^3
• Polarizability: 23.674782 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%