(2S)-3-methyl-2-(quinoxalin-5-ylformamido)butanamide

• ChemBase ID: 326182
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: C(=O)(c1c2nccnc2ccc1)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N)NC(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C14H16N4O2/c1-8(2)11(13(15)19)18-14(20)9-4-3-5-10-12(9)17-7-6-16-10/h3-8,11H,1-2H3,(H2,15,19)(H,18,20)/t11-/m0/s1
• InChIKey: LEQOQMCWYRQXAS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(quinoxalin-5-ylformamido)butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-(quinoxalin-5-ylformamido)butanamide
• Synonyms: N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.561426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5006912
• LogD (pH = 7.4): 0.5006948
• Log P: 0.5006949
• Molar Refractivity: 72.8218 cm^3
• Polarizability: 29.308744 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -1.87
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3