5-(2-chlorophenyl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 511613
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: n1(c(ncc1)C1COCC1)Cc1cc(on1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1onc(c1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C17H16ClN3O2/c18-15-4-2-1-3-14(15)16-9-13(20-23-16)10-21-7-6-19-17(21)12-5-8-22-11-12/h1-4,6-7,9,12H,5,8,10-11H2
• InChIKey: OXKOETBGJPRLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-{[2-(oxolan-3-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-{[2-(oxolan-3-yl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 5-(2-chlorophenyl)-3-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7983547
• LogD (pH = 7.4): 2.5953925
• Log P: 2.6756227
• Molar Refractivity: 87.6968 cm^3
• Polarizability: 34.56612 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -3.03
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4