(1S,2R)-1-[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 567742
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)[C@@H]1[C@@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@@H]1Cc2c([C@@H]1n1cnc(c1c1ccco1)c1ccccc1)cccc2
• InChI: InChI=1S/C22H18N2O2/c25-18-13-16-9-4-5-10-17(16)21(18)24-14-23-20(15-7-2-1-3-8-15)22(24)19-11-6-12-26-19/h1-12,14,18,21,25H,13H2/t18-,21+/m1/s1
• InChIKey: LGVUNKLCZIPYJY-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1-[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1S,2R)-1-[5-(furan-2-yl)-4-phenylimidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1S,2R)-1-[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.891189
• LogD (pH = 7.4): 3.9322398
• Log P: 3.9327943
• Molar Refractivity: 99.6332 cm^3
• Polarizability: 40.83754 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: 3.8
• LOG S: -4.94
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 3