4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol

• ChemBase ID: 786259
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OCC)Cc1c(onc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H23N3O3/c1-4-28-21-12-18(10-11-20(21)27)23-22(17-8-6-5-7-9-17)24-14-26(23)13-19-15(2)25-29-16(19)3/h5-12,14,27H,4,13H2,1-3H3
• InChIKey: QWIOJDZDCQUVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol
• IUPAC Traditional name: 4-{3-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-phenylimidazol-4-yl}-2-ethoxyphenol
• Synonyms: 4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.87
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 4.49

JChem

• Molar Refractivity: 112.6759 cm^3
• Polarizability: 44.883133 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.801205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.759418
• LogD (pH = 7.4): 3.9883692
• Log P: 3.9942753