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

• ChemBase ID: 232673
• Molecular Formular: C17H16N4O5
• Molecular Mass: 356.33274
• Monoisotopic Mass: 356.11206963
• SMILES: c1([N+](=O)[O-])c(NC(=O)CC2C(=O)Nc3c(N2)cccc3)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H16N4O5/c1-26-10-6-7-13(15(8-10)21(24)25)19-16(22)9-14-17(23)20-12-5-3-2-4-11(12)18-14/h2-8,14,18H,9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: HCBSRZHTVDRUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02926924
• PubChem SID: 164288583
• PubChem CID: 3829096

CALCULATED PROPERTIES

• Acid pKa: 11.759846
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5285925
• LogD (pH = 7.4): 1.528612
• Log P: 1.5286305
• Molar Refractivity: 97.1502 cm^3
• Polarizability: 34.56969 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%