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

• ChemBase ID: 225916
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2nc3ccccc3[nH]c2=O)ccc1OC
• InChI: InChI=1S/C20H21N3O4/c1-26-17-9-7-13(11-18(17)27-2)12-21-19(24)10-8-16-20(25)23-15-6-4-3-5-14(15)22-16/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,24)(H,23,25)
• InChIKey: YGVZLKYYFFENBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281826
• PubChem CID: 71691924

CALCULATED PROPERTIES

• Acid pKa: 11.544534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.879643
• LogD (pH = 7.4): 1.879652
• Log P: 1.8796821
• Molar Refractivity: 104.1058 cm^3
• Polarizability: 38.40483 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds