2-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase ID: 469244
• Molecular Formular: C19H16ClN3O2
• Molecular Mass: 353.80224
• Monoisotopic Mass: 353.09310445
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H16ClN3O2/c20-16-6-1-2-7-17(16)25-15-11-23(12-15)19(24)14-5-3-4-13(10-14)18-21-8-9-22-18/h1-10,15H,11-12H2,(H,21,22)
• InChIKey: DGZFZPRIUHWPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC Traditional name: 2-{3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]phenyl}-1H-imidazole
• Synonyms: 2-(3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}phenyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6495683
• LogD (pH = 7.4): 3.2853723
• Log P: 3.313875
• Molar Refractivity: 106.0444 cm^3
• Polarizability: 37.19125 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4