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

• ChemBase ID: 232797
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H18N4O3/c1-11(23)19-12-6-8-13(9-7-12)20-17(24)10-16-18(25)22-15-5-3-2-4-14(15)21-16/h2-9,16,21H,10H2,1H3,(H,19,23)(H,20,24)(H,22,25)
• InChIKey: WLOKBYYIIQWRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetamidophenyl)-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
• IUPAC Traditional name: N-(4-acetamidophenyl)-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
• Synonyms: N-[4-(acetylamino)phenyl]-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide

Database IDs

• MDL Number: MFCD02319711
• PubChem SID: 164288707
• PubChem CID: 2945516

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.9839901
• LogD (pH = 7.4): 0.98402655
• Log P: 0.9840279
• Molar Refractivity: 98.2253 cm^3
• Polarizability: 34.993153 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.048152
• H Acceptors: 4
• H Donor: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%