(1R,2S)-2-[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]cyclopentan-1-ol

• ChemBase ID: 611515
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(n([C@@H]2[C@H](O)CCC2)ccn1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1[C@H]1CCC[C@H]1O
• InChI: InChI=1S/C16H20N2O2/c1-2-20-15-9-4-3-6-12(15)16-17-10-11-18(16)13-7-5-8-14(13)19/h3-4,6,9-11,13-14,19H,2,5,7-8H2,1H3/t13-,14+/m0/s1
• InChIKey: RMJILFXEGUXKKL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S)-2-[2-(2-ethoxyphenyl)imidazol-1-yl]cyclopentan-1-ol
• Synonyms: (1R,2S)-2-[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]cyclopentanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.63
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.69

JChem

• Molar Refractivity: 87.9976 cm^3
• Polarizability: 30.788246 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.511367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1661513
• LogD (pH = 7.4): 2.5719938
• Log P: 2.5821571