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

• ChemBase ID: 232444
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(CC1Nc2ccccc2NC1=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H14ClN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)
• InChIKey: XJDUGUNLARAKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01183986
• PubChem SID: 164288354
• PubChem CID: 2870291

CALCULATED PROPERTIES

• Acid pKa: 13.010596
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3503244
• LogD (pH = 7.4): 2.3503606
• Log P: 2.3503623
• Molar Refractivity: 88.1671 cm^3
• Polarizability: 31.983078 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%