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

• ChemBase ID: 225857
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H23N3O3/c1-24-19-6-4-3-5-17(19)23-18(21(24)26)11-12-20(25)22-14-13-15-7-9-16(27-2)10-8-15/h3-10H,11-14H2,1-2H3,(H,22,25)
• InChIKey: UIYSSJXMNWXVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281767
• PubChem CID: 71691872

CALCULATED PROPERTIES

• Acid pKa: 15.378961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1900418
• LogD (pH = 7.4): 2.1900802
• Log P: 2.1900806
• Molar Refractivity: 105.5135 cm^3
• Polarizability: 39.55415 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds