2-chloro-4-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]-6-methoxyphenol

• ChemBase ID: 684331
• Molecular Formular: C18H16ClFN2O2
• Molecular Mass: 346.7832432
• Monoisotopic Mass: 346.08843366
• SMILES: n1c(c(c2cc(c(c(c2)OC)O)Cl)n(c1)CCF)c1ccccc1
• Canonical SMILES: FCCn1cnc(c1c1cc(Cl)c(c(c1)OC)O)c1ccccc1
• InChI: InChI=1S/C18H16ClFN2O2/c1-24-15-10-13(9-14(19)18(15)23)17-16(12-5-3-2-4-6-12)21-11-22(17)8-7-20/h2-6,9-11,23H,7-8H2,1H3
• InChIKey: STUVQFINLZBJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]-6-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-[3-(2-fluoroethyl)-5-phenylimidazol-4-yl]-6-methoxyphenol
• Synonyms: 2-chloro-4-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.404939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7894673
• LogD (pH = 7.4): 3.9775453
• Log P: 4.022552
• Molar Refractivity: 91.5365 cm^3
• Polarizability: 37.31789 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -4.87
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4