2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethan-1-ol

• ChemBase ID: 430090
• Molecular Formular: C12H12F2N2O2
• Molecular Mass: 254.2326864
• Monoisotopic Mass: 254.08668407
• SMILES: c1(c2n(ccn2)CCO)c(cc(cc1F)OC)F
• Canonical SMILES: OCCn1ccnc1c1c(F)cc(cc1F)OC
• InChI: InChI=1S/C12H12F2N2O2/c1-18-8-6-9(13)11(10(14)7-8)12-15-2-3-16(12)4-5-17/h2-3,6-7,17H,4-5H2,1H3
• InChIKey: MUOSCCBNJMJPQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2,6-difluoro-4-methoxyphenyl)imidazol-1-yl]ethanol
• Synonyms: 2-[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3121576
• LogD (pH = 7.4): 1.5368268
• Log P: 1.5408527
• Molar Refractivity: 72.1994 cm^3
• Polarizability: 23.587276 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -1.53
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4