1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase ID: 727265
• Molecular Formular: C15H16F2N2O
• Molecular Mass: 278.2971464
• Monoisotopic Mass: 278.12306958
• SMILES: n1(c(ncc1)C1COCC1)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C15H16F2N2O/c1-10-2-3-11(14(17)13(10)16)8-19-6-5-18-15(19)12-4-7-20-9-12/h2-3,5-6,12H,4,7-9H2,1H3
• InChIKey: CFRGFRKXMTZKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)imidazole
• Synonyms: 1-(2,3-difluoro-4-methylbenzyl)-2-(tetrahydrofuran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9760735
• LogD (pH = 7.4): 2.775065
• Log P: 2.8571596
• Molar Refractivity: 72.4325 cm^3
• Polarizability: 26.90259 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.89
• LOG S: -2.84
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3