1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 490914
• Molecular Formular: C16H17F3N2O
• Molecular Mass: 310.3141896
• Monoisotopic Mass: 310.12929783
• SMILES: n1(c(ncc1)c1ccc(C(F)(F)F)cc1)CC1CCOCC1
• Canonical SMILES: FC(c1ccc(cc1)c1nccn1CC1CCOCC1)(F)F
• InChI: InChI=1S/C16H17F3N2O/c17-16(18,19)14-3-1-13(2-4-14)15-20-7-8-21(15)11-12-5-9-22-10-6-12/h1-4,7-8,12H,5-6,9-11H2
• InChIKey: STVPRHIRJWJHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]imidazole
• Synonyms: 1-(tetrahydro-2H-pyran-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.807945
• LogD (pH = 7.4): 3.3815076
• Log P: 3.4028575
• Molar Refractivity: 88.2783 cm^3
• Polarizability: 29.353552 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -3.94
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4