N-(4-bromophenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

• ChemBase ID: 232327
• Molecular Formular: C16H14BrN3O2
• Molecular Mass: 360.20526
• Monoisotopic Mass: 359.0269387
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(Br)cc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrN3O2/c17-10-5-7-11(8-6-10)18-15(21)9-14-16(22)20-13-4-2-1-3-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)
• InChIKey: BYQNXRCCTGRKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• Synonyms: N-(4-Bromo-phenyl)-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide

Database IDs

• MDL Number: MFCD01163326
• PubChem SID: 164288237
• PubChem CID: 2867478

CALCULATED PROPERTIES

• Acid pKa: 13.046944
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5150323
• LogD (pH = 7.4): 2.5150688
• Log P: 2.5150702
• Molar Refractivity: 90.9851 cm^3
• Polarizability: 32.89528 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%