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

• ChemBase ID: 226245
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)CCc1nc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)10-11-18-16(21)9-8-14-17(22)20(3)15-7-5-4-6-13(15)19-14/h4-7,12H,8-11H2,1-3H3,(H,18,21)
• InChIKey: YLQWOQGIDPIGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282155
• PubChem CID: 71692205

CALCULATED PROPERTIES

• Acid pKa: 15.605406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9454967
• LogD (pH = 7.4): 1.9455352
• Log P: 1.9455357
• Molar Refractivity: 88.1049 cm^3
• Polarizability: 32.96766 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds