3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 486083
• Molecular Formular: C19H14ClN3O
• Molecular Mass: 335.78696
• Monoisotopic Mass: 335.08253976
• SMILES: c1(n(Cc2oc(c3c(Cl)cccc3)cc2)ccn1)c1cnccc1
• Canonical SMILES: Clc1ccccc1c1ccc(o1)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C19H14ClN3O/c20-17-6-2-1-5-16(17)18-8-7-15(24-18)13-23-11-10-22-19(23)14-4-3-9-21-12-14/h1-12H,13H2
• InChIKey: BIUCEAQNFDPJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}imidazol-2-yl)pyridine
• Synonyms: 3-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}-1H-imidazol-2-yl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.85
• Polar Surface Area: 43.85 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3848171
• LogD (pH = 7.4): 3.8297067
• Log P: 3.8415406
• Molar Refractivity: 103.6762 cm^3
• Polarizability: 37.575237 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4