(2S)-2-[2-(2-chlorophenyl)-1H-imidazol-1-yl]-4-methylpentan-1-ol

• ChemBase ID: 565362
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: c1(n([C@@H](CC(C)C)CO)ccn1)c1c(Cl)cccc1
• Canonical SMILES: OC[C@@H](n1ccnc1c1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C15H19ClN2O/c1-11(2)9-12(10-19)18-8-7-17-15(18)13-5-3-4-6-14(13)16/h3-8,11-12,19H,9-10H2,1-2H3/t12-/m0/s1
• InChIKey: ZZRAMYLORREXKZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-chlorophenyl)-1H-imidazol-1-yl]-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-[2-(2-chlorophenyl)imidazol-1-yl]-4-methylpentan-1-ol
• Synonyms: (2S)-2-[2-(2-chlorophenyl)-1H-imidazol-1-yl]-4-methylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2345808
• LogD (pH = 7.4): 3.6759367
• Log P: 3.68785
• Molar Refractivity: 88.2006 cm^3
• Polarizability: 30.871803 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -3.74
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5