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

• ChemBase ID: 225900
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)CCc2nc3ccccc3n(c2=O)C)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-24-17-7-5-4-6-15(17)23-16(21(24)26)9-11-20(25)22-13-14-8-10-18(27-2)19(12-14)28-3/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,25)
• InChIKey: OMKPQNUQJMDPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281810
• PubChem CID: 71691911

CALCULATED PROPERTIES

• Acid pKa: 15.035229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7437093
• LogD (pH = 7.4): 1.7437476
• Log P: 1.7437481
• Molar Refractivity: 107.2217 cm^3
• Polarizability: 40.241486 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds