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

• ChemBase ID: 232256
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C18H19N3O2/c1-11-7-8-13(12(2)9-11)20-17(22)10-16-18(23)21-15-6-4-3-5-14(15)19-16/h3-9,16,19H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: JPRPRHDGSSTJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01163328
• PubChem SID: 164288166
• PubChem CID: 3118629

CALCULATED PROPERTIES

• Acid pKa: 13.080807
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7731225
• LogD (pH = 7.4): 2.773159
• Log P: 2.7731605
• Molar Refractivity: 93.4447 cm^3
• Polarizability: 33.621643 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%