3-{[2-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 792425
• Molecular Formular: C14H9F2N3O3
• Molecular Mass: 305.2363664
• Monoisotopic Mass: 305.0611976
• SMILES: c1(c2c3OC(Oc3ccc2)(F)F)n(Cc2nocc2)ccn1
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)c1nccn1Cc1nocc1
• InChI: InChI=1S/C14H9F2N3O3/c15-14(16)21-11-3-1-2-10(12(11)22-14)13-17-5-6-19(13)8-9-4-7-20-18-9/h1-7H,8H2
• InChIKey: GSAUHFJIBXDIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-{[2-(2,2-difluoro-1,3-benzodioxol-4-yl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-{[2-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9135635
• LogD (pH = 7.4): 3.281165
• Log P: 3.2896905
• Molar Refractivity: 78.3803 cm^3
• Polarizability: 26.82753 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -3.4
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 3