1-[2-(2-chlorophenyl)ethyl]-2-(oxan-2-yl)-1H-imidazole

• ChemBase ID: 596684
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c1(n(ccn1)CCc1c(Cl)cccc1)C1OCCCC1
• Canonical SMILES: Clc1ccccc1CCn1ccnc1C1CCCCO1
• InChI: InChI=1S/C16H19ClN2O/c17-14-6-2-1-5-13(14)8-10-19-11-9-18-16(19)15-7-3-4-12-20-15/h1-2,5-6,9,11,15H,3-4,7-8,10,12H2
• InChIKey: ISBIKNNGDZBHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)ethyl]-2-(oxan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)ethyl]-2-(oxan-2-yl)imidazole
• Synonyms: 1-[2-(2-chlorophenyl)ethyl]-2-(tetrahydro-2H-pyran-2-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3592086
• LogD (pH = 7.4): 3.6994116
• Log P: 3.7068965
• Molar Refractivity: 80.8633 cm^3
• Polarizability: 31.291275 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: -3.8
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4