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

• ChemBase ID: 226247
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H21N3O3/c1-26-15-8-6-14(7-9-15)12-13-21-19(24)11-10-18-20(25)23-17-5-3-2-4-16(17)22-18/h2-9H,10-13H2,1H3,(H,21,24)(H,23,25)
• InChIKey: NADWNTJADSJWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282157
• PubChem CID: 71692206

CALCULATED PROPERTIES

• Acid pKa: 11.544621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3259754
• LogD (pH = 7.4): 2.3259845
• Log P: 2.3260145
• Molar Refractivity: 102.3976 cm^3
• Polarizability: 37.71478 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds