2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

• ChemBase ID: 734724
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)F)C)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1ccc(c(c1)C)F)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C21H22FN3O/c1-4-18(21(26)23-3)25-13-24-19(15-8-6-5-7-9-15)20(25)16-10-11-17(22)14(2)12-16/h5-13,18H,4H2,1-3H3,(H,23,26)
• InChIKey: FOSMSYXDMWGABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide
• IUPAC Traditional name: 2-[5-(4-fluoro-3-methylphenyl)-4-phenylimidazol-1-yl]-N-methylbutanamide
• Synonyms: 2-[5-(4-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1015215
• LogD (pH = 7.4): 4.3170652
• Log P: 4.320881
• Molar Refractivity: 100.7664 cm^3
• Polarizability: 40.894676 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.16
• LOG S: -6.17
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5