3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]propanamide

• ChemBase ID: 474678
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC(Cn1cncc1)CC)O
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H21N5O2/c1-2-13(11-23-10-9-19-12-23)20-17(24)8-7-16-18(25)22-15-6-4-3-5-14(15)21-16/h3-6,9-10,12-13H,2,7-8,11H2,1H3,(H,20,24)(H,22,25)
• InChIKey: SSUMTEQURINCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(imidazol-1-yl)butan-2-yl]propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.277477
• LogD (pH = 7.4): 1.7416902
• Log P: 1.8089613
• Molar Refractivity: 92.8318 cm^3
• Polarizability: 37.166245 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: 1.51
• LOG S: -2.96
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7