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

• ChemBase ID: 232445
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C19H21N3O3/c1-2-11-25-14-9-7-13(8-10-14)20-18(23)12-17-19(24)22-16-6-4-3-5-15(16)21-17/h3-10,17,21H,2,11-12H2,1H3,(H,20,23)(H,22,24)
• InChIKey: ARMQBGXTYQKAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01593774
• PubChem SID: 164288355
• PubChem CID: 3744049

CALCULATED PROPERTIES

• Acid pKa: 13.081809
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.467939
• LogD (pH = 7.4): 2.4679754
• Log P: 2.4679766
• Molar Refractivity: 99.0981 cm^3
• Polarizability: 36.297607 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%