N-(5-methyl-2-pentanamidophenyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 632296
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-3-4-9-18(26)22-16-11-10-13(2)12-17(16)25-21(28)19-20(27)24-15-8-6-5-7-14(15)23-19/h5-8,10-12H,3-4,9H2,1-2H3,(H,22,26)(H,24,27)(H,25,28)
• InChIKey: WXTSWCFVFMGCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-2-pentanamidophenyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-(5-methyl-2-pentanamidophenyl)-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-[5-methyl-2-(pentanoylamino)phenyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.848139
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9636543
• LogD (pH = 7.4): 3.9635093
• Log P: 3.9636562
• Molar Refractivity: 112.7599 cm^3
• Polarizability: 39.995323 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.92
• LOG S: -4.45
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6