2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

• ChemBase ID: 498251
• Molecular Formular: C19H17ClF2N2O2
• Molecular Mass: 378.8002864
• Monoisotopic Mass: 378.09466191
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(cnc1c1ccccc1)C(CO)(CO)C
• Canonical SMILES: OCC(n1cnc(c1c1c(F)ccc(c1F)Cl)c1ccccc1)(CO)C
• InChI: InChI=1S/C19H17ClF2N2O2/c1-19(9-25,10-26)24-11-23-17(12-5-3-2-4-6-12)18(24)15-14(21)8-7-13(20)16(15)22/h2-8,11,25-26H,9-10H2,1H3
• InChIKey: NOAYHSRFPLAUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol
• IUPAC Traditional name: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenylimidazol-1-yl]-2-methylpropane-1,3-diol
• Synonyms: 2-[5-(3-chloro-2,6-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropane-1,3-diol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.320721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.468762
• LogD (pH = 7.4): 3.5275276
• Log P: 3.5283422
• Molar Refractivity: 95.818 cm^3
• Polarizability: 38.77321 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -5.18