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

• ChemBase ID: 232552
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H17N3O3/c1-23-12-8-6-11(7-9-12)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: WLFZGQISTWRINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36932-44-2
• MDL Number: MFCD00709473
• PubChem SID: 164288462
• PubChem CID: 2843603

CALCULATED PROPERTIES

• Acid pKa: 13.08205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5886085
• LogD (pH = 7.4): 1.588645
• Log P: 1.5886463
• Molar Refractivity: 89.8255 cm^3
• Polarizability: 32.62105 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%