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

• ChemBase ID: 622396
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(ccn1)C)C(NC(=O)CCc1nc2c(nc1O)cccc2)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H23N5O2/c1-3-6-15(18-20-11-12-24(18)2)22-17(25)10-9-16-19(26)23-14-8-5-4-7-13(14)21-16/h4-5,7-8,11-12,15H,3,6,9-10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: FTXLFZYJTODTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-[1-(1-methylimidazol-2-yl)butyl]propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8916004
• LogD (pH = 7.4): 2.386443
• Log P: 2.4016378
• Molar Refractivity: 97.3585 cm^3
• Polarizability: 38.925423 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: 1.95
• LOG S: -3.44
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7