2-(2H-1,3-benzodioxol-4-yl)-1-[(2,6-difluorophenyl)methyl]-1H-imidazole

• ChemBase ID: 680044
• Molecular Formular: C17H12F2N2O2
• Molecular Mass: 314.2861864
• Monoisotopic Mass: 314.08668407
• SMILES: c1(n(Cc2c(F)cccc2F)ccn1)c1c2OCOc2ccc1
• Canonical SMILES: Fc1cccc(c1Cn1ccnc1c1cccc2c1OCO2)F
• InChI: InChI=1S/C17H12F2N2O2/c18-13-4-2-5-14(19)12(13)9-21-8-7-20-17(21)11-3-1-6-15-16(11)23-10-22-15/h1-8H,9-10H2
• InChIKey: YXSFKQSMYNKNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-4-yl)-1-[(2,6-difluorophenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-4-yl)-1-[(2,6-difluorophenyl)methyl]imidazole
• Synonyms: 2-(1,3-benzodioxol-4-yl)-1-(2,6-difluorobenzyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.343744
• LogD (pH = 7.4): 3.7271578
• Log P: 3.7363327
• Molar Refractivity: 89.8234 cm^3
• Polarizability: 30.59465 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -4.72
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3