2-{5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

• ChemBase ID: 537004
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)O)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(cnc1c1ccccc1)CC(=O)O
• InChI: InChI=1S/C19H18N2O4/c22-10-11-25-16-9-5-4-8-15(16)19-18(14-6-2-1-3-7-14)20-13-21(19)12-17(23)24/h1-9,13,22H,10-12H2,(H,23,24)
• InChIKey: SHIRHMBSROTGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[2-(2-hydroxyethoxy)phenyl]-4-phenylimidazol-1-yl}acetic acid
• Synonyms: {5-[2-(2-hydroxyethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0224843
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97297645
• LogD (pH = 7.4): -0.6119514
• Log P: 1.2126173
• Molar Refractivity: 92.5275 cm^3
• Polarizability: 38.21636 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -3.89
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 7