2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazole

• ChemBase ID: 382041
• Molecular Formular: C18H23FN2O
• Molecular Mass: 302.3864232
• Monoisotopic Mass: 302.17944159
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H23FN2O/c1-13-4-5-16(19)10-15(13)12-21-8-7-20-17(21)14-6-9-22-18(2,3)11-14/h4-5,7-8,10,14H,6,9,11-12H2,1-3H3
• InChIKey: VZZCIKSMUVAMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]imidazole
• Synonyms: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(5-fluoro-2-methylbenzyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7590978
• LogD (pH = 7.4): 3.577151
• Log P: 3.7002704
• Molar Refractivity: 86.0281 cm^3
• Polarizability: 32.689564 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: 3.35
• LOG S: -4.27
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3