2-{4-chloro-2-[1-(oxolan-3-yl)-4-phenyl-1H-imidazol-5-yl]phenoxy}acetamide

• ChemBase ID: 567005
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c1(n(cnc1c1ccccc1)C1CCOC1)c1c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1c1c(ncn1C1COCC1)c1ccccc1)Cl
• InChI: InChI=1S/C21H20ClN3O3/c22-15-6-7-18(28-12-19(23)26)17(10-15)21-20(14-4-2-1-3-5-14)24-13-25(21)16-8-9-27-11-16/h1-7,10,13,16H,8-9,11-12H2,(H2,23,26)
• InChIKey: AQTIKFVZJYTDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[1-(oxolan-3-yl)-4-phenyl-1H-imidazol-5-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-chloro-2-[3-(oxolan-3-yl)-5-phenylimidazol-4-yl]phenoxy}acetamide
• Synonyms: 2-{4-chloro-2-[4-phenyl-1-(tetrahydrofuran-3-yl)-1H-imidazol-5-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5518284
• LogD (pH = 7.4): 2.6951375
• Log P: 2.6973946
• Molar Refractivity: 106.4723 cm^3
• Polarizability: 43.710335 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -5.05
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6