2-{5-[3-(carbamoylmethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

• ChemBase ID: 690103
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(OCC(=O)N)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1c1cccc(c1)OCC(=O)N)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c20-16(23)11-26-15-8-4-7-14(9-15)19-18(13-5-2-1-3-6-13)21-12-22(19)10-17(24)25/h1-9,12H,10-11H2,(H2,20,23)(H,24,25)
• InChIKey: YAYPEYYSVZOWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(carbamoylmethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[3-(carbamoylmethoxy)phenyl]-4-phenylimidazol-1-yl}acetic acid
• Synonyms: {5-[3-(2-amino-2-oxoethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0420294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3487569
• LogD (pH = 7.4): -1.1817278
• Log P: 0.5408696
• Molar Refractivity: 94.142 cm^3
• Polarizability: 38.791824 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.76
• LOG S: -4.12
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 7