2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide

• ChemBase ID: 397130
• Molecular Formular: C21H21F2N3O2
• Molecular Mass: 385.4071464
• Monoisotopic Mass: 385.16018337
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(OC(F)F)cccc1)C(C(=O)NC)CC
• Canonical SMILES: CNC(=O)C(n1cnc(c1c1ccccc1OC(F)F)c1ccccc1)CC
• InChI: InChI=1S/C21H21F2N3O2/c1-3-16(20(27)24-2)26-13-25-18(14-9-5-4-6-10-14)19(26)15-11-7-8-12-17(15)28-21(22)23/h4-13,16,21H,3H2,1-2H3,(H,24,27)
• InChIKey: CZNCGMCFTHSUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide
• IUPAC Traditional name: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenylimidazol-1-yl}-N-methylbutanamide
• Synonyms: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.297869
• LogD (pH = 7.4): 4.4317665
• Log P: 4.4338446
• Molar Refractivity: 101.9809 cm^3
• Polarizability: 41.33334 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.61
• LOG S: -5.95
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6