(1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 461332
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(OC)cccc1OC)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)[C@H]1CCCC[C@@H]1O)OC
• InChI: InChI=1S/C23H26N2O3/c1-27-19-13-8-14-20(28-2)21(19)23-22(16-9-4-3-5-10-16)24-15-25(23)17-11-6-7-12-18(17)26/h3-5,8-10,13-15,17-18,26H,6-7,11-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: MCIXAGJEKZDWHY-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[5-(2,6-dimethoxyphenyl)-4-phenylimidazol-1-yl]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[5-(2,6-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9892263
• LogD (pH = 7.4): 4.0863533
• Log P: 4.0877786
• Molar Refractivity: 108.9895 cm^3
• Polarizability: 44.991905 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.62
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5