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

• ChemBase ID: 14369
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c12c(NC(=O)C(N1)CC(=O)NCc1ccccc1)cccc2
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)NCc1ccccc1
• InChI: InChI=1S/C17H17N3O2/c21-16(18-11-12-6-2-1-3-7-12)10-15-17(22)20-14-9-5-4-8-13(14)19-15/h1-9,15,19H,10-11H2,(H,18,21)(H,20,22)
• InChIKey: KDLAOUYNKLLIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00651554
• PubChem SID: 160977676
• PubChem CID: 2841522

CALCULATED PROPERTIES

• Acid pKa: 13.091592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4531832
• LogD (pH = 7.4): 1.4532208
• Log P: 1.4532223
• Molar Refractivity: 86.4165 cm^3
• Polarizability: 31.943321 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false