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

• ChemBase ID: 14368
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(NC(=O)C(N1)CC(=O)Nc1c(cccc1)C)cccc2
• Canonical SMILES: O=C(Nc1ccccc1C)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H17N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-9,15,18H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: TZQMZDMPQBAJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylphenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-(2-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-o-tolyl-acetamide

Database IDs

• MDL Number: MFCD01163327
• PubChem SID: 160977675
• PubChem CID: 2865962

CALCULATED PROPERTIES

• Acid pKa: 13.064718
• 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: 31.858257 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%