N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide

• ChemBase ID: 413761
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(c(nc([nH]1)CNC(=O)C1COCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCOC1
• InChI: InChI=1S/C21H22N4O2/c1-14-5-7-15(8-6-14)19-20(17-4-2-3-10-22-17)25-18(24-19)12-23-21(26)16-9-11-27-13-16/h2-8,10,16H,9,11-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: UANCCAJFQLDBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.083617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.259101
• LogD (pH = 7.4): 2.2863646
• Log P: 2.2868032
• Molar Refractivity: 102.5429 cm^3
• Polarizability: 42.159023 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5