3-{1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase ID: 721821
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(Cn1cnc(c1c1cccc(c1)O)c1ccccc1)(C)C)C
• InChI: InChI=1S/C22H27N3O/c1-22(2,14-24(3)4)15-25-16-23-20(17-9-6-5-7-10-17)21(25)18-11-8-12-19(26)13-18/h5-13,16,26H,14-15H2,1-4H3
• InChIKey: BUWYUCFPEQGLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC Traditional name: 3-{3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-phenylimidazol-4-yl}phenol
• Synonyms: 3-{1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-phenyl-1H-imidazol-5-yl}phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -3.82
• Polar Surface Area: 41.29 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.385096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7745407
• LogD (pH = 7.4): 2.1646173
• Log P: 3.781963
• Molar Refractivity: 107.3121 cm^3
• Polarizability: 44.137756 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6