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

• ChemBase ID: 232101
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1ccccc1
• InChI: InChI=1S/C16H15N3O2/c20-15(17-11-6-2-1-3-7-11)10-14-16(21)19-13-9-5-4-8-12(13)18-14/h1-9,14,18H,10H2,(H,17,20)(H,19,21)
• InChIKey: KJTNMDRAZRYXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36932-40-8
• MDL Number: MFCD00226058
• PubChem SID: 164288011
• PubChem CID: 2829724

CALCULATED PROPERTIES

• Acid pKa: 13.052949
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7462797
• LogD (pH = 7.4): 1.7463162
• Log P: 1.7463175
• Molar Refractivity: 83.3623 cm^3
• Polarizability: 30.094193 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%