2-[(E)-2-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}ethenyl]pyridine

• ChemBase ID: 613109
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(c(ncc1)C1COCC1)c1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: C1OCC(C1)c1nccn1c1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C20H19N3O/c1-2-10-21-18(5-1)8-7-16-4-3-6-19(14-16)23-12-11-22-20(23)17-9-13-24-15-17/h1-8,10-12,14,17H,9,13,15H2/b8-7+
• InChIKey: YYGCUBKDBBXHHP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-{3-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}ethenyl]pyridine
• IUPAC Traditional name: 2-[(E)-2-{3-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}ethenyl]pyridine
• Synonyms: 2-((E)-2-{3-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}vinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5287442
• LogD (pH = 7.4): 3.3031414
• Log P: 3.3476493
• Molar Refractivity: 105.2936 cm^3
• Polarizability: 36.982265 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4