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

• ChemBase ID: 233807
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1C(=O)C(Nc2c1cccc2)CC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C17H17N3O3/c1-23-15-9-5-4-8-13(15)19-16(21)10-14-17(22)20-12-7-3-2-6-11(12)18-14/h2-9,14,18H,10H2,1H3,(H,19,21)(H,20,22)
• InChIKey: ADBJRYXMRWOLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00523080
• PubChem SID: 164289717
• PubChem CID: 2834475

CALCULATED PROPERTIES

• Acid pKa: 12.34247
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5886084
• LogD (pH = 7.4): 1.5886412
• Log P: 1.5886463
• Molar Refractivity: 89.8255 cm^3
• Polarizability: 32.62306 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%