3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-N-(2-methylpropyl)propanamide

• ChemBase ID: 226349
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCC(C)C)C
• Canonical SMILES: CC(CNC(=O)CCc1nc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)10-17-15(20)9-8-13-16(21)19(3)14-7-5-4-6-12(14)18-13/h4-7,11H,8-10H2,1-3H3,(H,17,20)
• InChIKey: GDLLBGPMYROHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282259
• PubChem CID: 71692292

CALCULATED PROPERTIES

• Acid pKa: 15.537216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5788815
• LogD (pH = 7.4): 1.5789202
• Log P: 1.5789207
• Molar Refractivity: 83.4269 cm^3
• Polarizability: 31.127884 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds