(1R,2S)-1-{2-[2-(furan-2-yl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 499994
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: n1(c(c2c(c3occc3)cccc2)ncc1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1ccnc1c1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C22H18N2O2/c25-19-14-15-6-1-2-7-16(15)21(19)24-12-11-23-22(24)18-9-4-3-8-17(18)20-10-5-13-26-20/h1-13,19,21,25H,14H2/t19-,21+/m0/s1
• InChIKey: DPAKNORGTMMRBG-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-{2-[2-(furan-2-yl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-{2-[2-(furan-2-yl)phenyl]imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-{2-[2-(2-furyl)phenyl]-1H-imidazol-1-yl}indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5363784
• LogD (pH = 7.4): 3.9918098
• Log P: 4.004488
• Molar Refractivity: 110.0931 cm^3
• Polarizability: 40.12717 Å^3
• Polar Surface Area: 51.19 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: 3.31
• LOG S: -4.52
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 3