N-[(4-methoxyphenyl)methyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide

• ChemBase ID: 225962
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H19N3O3/c1-25-14-8-6-13(7-9-14)12-20-18(23)11-10-17-19(24)22-16-5-3-2-4-15(16)21-17/h2-9H,10-12H2,1H3,(H,20,23)(H,22,24)
• InChIKey: ZUHKHTCXIYWCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

Database IDs

• PubChem SID: 164281872
• PubChem CID: 19164740

CALCULATED PROPERTIES

• Acid pKa: 11.54457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0373142
• LogD (pH = 7.4): 2.0373232
• Log P: 2.0373533
• Molar Refractivity: 97.6426 cm^3
• Polarizability: 35.873363 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds