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

• ChemBase ID: 232103
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C18H19N3O3/c1-2-24-13-9-7-12(8-10-13)19-17(22)11-16-18(23)21-15-6-4-3-5-14(15)20-16/h3-10,16,20H,2,11H2,1H3,(H,19,22)(H,21,23)
• InChIKey: FUIHHMORQOEWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40375-94-8
• MDL Number: MFCD01163322
• PubChem SID: 164288013
• PubChem CID: 2865575

CALCULATED PROPERTIES

• Acid pKa: 13.081831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9454165
• LogD (pH = 7.4): 1.9454529
• Log P: 1.9454542
• Molar Refractivity: 94.5741 cm^3
• Polarizability: 34.458855 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%