5-(1-ethyl-1H-imidazol-5-yl)-1-[4-(oxolan-2-yl)butyl]-4-phenyl-1H-imidazole

• ChemBase ID: 771509
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCCC1OCCC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCCCC2CCCO2)cnc1c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-25-16-23-15-20(25)22-21(18-9-4-3-5-10-18)24-17-26(22)13-7-6-11-19-12-8-14-27-19/h3-5,9-10,15-17,19H,2,6-8,11-14H2,1H3
• InChIKey: CLJKPTDQXYNHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-ethyl-1H-imidazol-5-yl)-1-[4-(oxolan-2-yl)butyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(3-ethylimidazol-4-yl)-1-[4-(oxolan-2-yl)butyl]-4-phenylimidazole
• Synonyms: 3'-ethyl-5-phenyl-3-[4-(tetrahydrofuran-2-yl)butyl]-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0430024
• LogD (pH = 7.4): 3.4857333
• Log P: 3.5012493
• Molar Refractivity: 108.5307 cm^3
• Polarizability: 44.138336 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.9
• LOG S: -6.04
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 8