3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase ID: 846800
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(cnc1)CNC(=O)CCc1nc2c(nc1O)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)11-24-12-20-9-14(24)10-21-18(25)8-7-17-19(26)23-16-6-4-3-5-15(16)22-17/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: RQTYEYDVAODFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4816161
• LogD (pH = 7.4): 1.9242523
• Log P: 1.9569204
• Molar Refractivity: 98.0343 cm^3
• Polarizability: 38.92457 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.08
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7