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

• ChemBase ID: 233808
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H17N3O3/c1-11(22)12-6-8-13(9-7-12)19-17(23)10-16-18(24)21-15-5-3-2-4-14(15)20-16/h2-9,16,20H,10H2,1H3,(H,19,23)(H,21,24)
• InChIKey: UHMDAZSIAZJSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03544999
• PubChem SID: 164289718
• PubChem CID: 2938755

CALCULATED PROPERTIES

• Acid pKa: 12.966049
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3039273
• LogD (pH = 7.4): 1.3039635
• Log P: 1.3039651
• Molar Refractivity: 93.7651 cm^3
• Polarizability: 33.838234 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%