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

• ChemBase ID: 232453
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H16ClN3O2/c1-10-11(18)5-4-8-12(10)20-16(22)9-15-17(23)21-14-7-3-2-6-13(14)19-15/h2-8,15,19H,9H2,1H3,(H,20,22)(H,21,23)
• InChIKey: DGZFALDJXOVFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03269148
• PubChem SID: 164288363
• PubChem CID: 3715851

CALCULATED PROPERTIES

• Acid pKa: 13.036842
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8637457
• LogD (pH = 7.4): 2.8637822
• Log P: 2.8637836
• Molar Refractivity: 93.2083 cm^3
• Polarizability: 33.743168 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%