2-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid

• ChemBase ID: 483679
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H20N2O3/c24-21(25)18-11-5-4-10-17(18)20-19(15-7-2-1-3-8-15)22-14-23(20)13-16-9-6-12-26-16/h1-5,7-8,10-11,14,16H,6,9,12-13H2,(H,24,25)
• InChIKey: XGTJFANUFSFSNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzoic acid
• IUPAC Traditional name: 2-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]benzoic acid
• Synonyms: 2-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2731788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2142525
• LogD (pH = 7.4): 0.73102915
• Log P: 2.562835
• Molar Refractivity: 99.1983 cm^3
• Polarizability: 40.48711 Å^3
• Polar Surface Area: 64.35 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: 2.77
• LOG S: -4.1
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5