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

• ChemBase ID: 232329
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H17N3O2/c1-11-6-8-12(9-7-11)18-16(21)10-15-17(22)20-14-5-3-2-4-13(14)19-15/h2-9,15,19H,10H2,1H3,(H,18,21)(H,20,22)
• InChIKey: MCQNIEJDSDQIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• Synonyms: 2-(3-Oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-N-p-tolyl-acetamide

Database IDs

• CAS Number: 36932-41-9
• MDL Number: MFCD00791752
• PubChem SID: 164288239
• PubChem CID: 3115589

CALCULATED PROPERTIES

• Acid pKa: 13.074991
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.259701
• LogD (pH = 7.4): 2.2597375
• Log P: 2.259739
• Molar Refractivity: 88.4035 cm^3
• Polarizability: 31.857307 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%