2-(2,4-dichlorophenyl)-1-(oxan-3-yl)-1H-imidazole

• ChemBase ID: 514302
• Molecular Formular: C14H14Cl2N2O
• Molecular Mass: 297.17976
• Monoisotopic Mass: 296.04831844
• SMILES: c1(c2c(cc(cc2)Cl)Cl)n(ccn1)C1COCCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nccn1C1CCCOC1
• InChI: InChI=1S/C14H14Cl2N2O/c15-10-3-4-12(13(16)8-10)14-17-5-6-18(14)11-2-1-7-19-9-11/h3-6,8,11H,1-2,7,9H2
• InChIKey: XDMRIOXCUSCSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-1-(oxan-3-yl)-1H-imidazole
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-1-(oxan-3-yl)imidazole
• Synonyms: 2-(2,4-dichlorophenyl)-1-(tetrahydro-2H-pyran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.276973
• LogD (pH = 7.4): 3.7180042
• Log P: 3.7299006
• Molar Refractivity: 86.8754 cm^3
• Polarizability: 30.262655 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.64
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2