3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 315310
• Molecular Formular: C17H14F2N2O2
• Molecular Mass: 316.3020664
• Monoisotopic Mass: 316.10233414
• SMILES: c1(Cn2c(ncc2)c2cc(O)ccc2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)Cn1ccnc1c1cccc(c1)O)F
• InChI: InChI=1S/C17H14F2N2O2/c1-23-15-6-5-14(18)13(16(15)19)10-21-8-7-20-17(21)11-3-2-4-12(22)9-11/h2-9,22H,10H2,1H3
• InChIKey: PBZDXSZMHVKAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 3-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]imidazol-2-yl}phenol
• Synonyms: 3-[1-(2,6-difluoro-3-methoxybenzyl)-1H-imidazol-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.099997
• LogD (pH = 7.4): 3.6306567
• Log P: 3.6518626
• Molar Refractivity: 92.5006 cm^3
• Polarizability: 31.236942 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.5
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4