2-{[2-(2,6-difluorophenyl)-1H-imidazol-1-yl]methyl}-3-(furan-2-yl)propan-1-ol

• ChemBase ID: 516079
• Molecular Formular: C17H16F2N2O2
• Molecular Mass: 318.3179464
• Monoisotopic Mass: 318.1179842
• SMILES: c1(n(CC(Cc2occc2)CO)ccn1)c1c(F)cccc1F
• Canonical SMILES: OCC(Cn1ccnc1c1c(F)cccc1F)Cc1ccco1
• InChI: InChI=1S/C17H16F2N2O2/c18-14-4-1-5-15(19)16(14)17-20-6-7-21(17)10-12(11-22)9-13-3-2-8-23-13/h1-8,12,22H,9-11H2
• InChIKey: JMRCFIYUNYKJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,6-difluorophenyl)-1H-imidazol-1-yl]methyl}-3-(furan-2-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(2,6-difluorophenyl)imidazol-1-yl]methyl}-3-(furan-2-yl)propan-1-ol
• Synonyms: 3-[2-(2,6-difluorophenyl)-1H-imidazol-1-yl]-2-(2-furylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4067745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5041208
• LogD (pH = 7.4): 2.7167835
• Log P: 2.720519
• Molar Refractivity: 92.2589 cm^3
• Polarizability: 31.083286 Å^3
• Polar Surface Area: 51.19 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: 1.6
• LOG S: -2.89
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 6