2-{4-chloro-2-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]phenoxy}acetamide

• ChemBase ID: 539588
• Molecular Formular: C17H12ClF2N3O2
• Molecular Mass: 363.7458864
• Monoisotopic Mass: 363.05861076
• SMILES: c1(n(c2cc(c(cc2)F)F)ccn1)c1c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1c1nccn1c1ccc(c(c1)F)F)Cl
• InChI: InChI=1S/C17H12ClF2N3O2/c18-10-1-4-15(25-9-16(21)24)12(7-10)17-22-5-6-23(17)11-2-3-13(19)14(20)8-11/h1-8H,9H2,(H2,21,24)
• InChIKey: YBKPLKFLLSFJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-2-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-chloro-2-[1-(3,4-difluorophenyl)imidazol-2-yl]phenoxy}acetamide
• Synonyms: 2-{4-chloro-2-[1-(3,4-difluorophenyl)-1H-imidazol-2-yl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.298814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.899045
• LogD (pH = 7.4): 3.159051
• Log P: 3.1639986
• Molar Refractivity: 108.7156 cm^3
• Polarizability: 34.51076 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -5.0
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5