2-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

• ChemBase ID: 538831
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: n1(c(c(nc1)c1ccccc1)c1cocc1)C(C(=O)O)CO
• Canonical SMILES: OCC(n1cnc(c1c1ccoc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c19-8-13(16(20)21)18-10-17-14(11-4-2-1-3-5-11)15(18)12-6-7-22-9-12/h1-7,9-10,13,19H,8H2,(H,20,21)
• InChIKey: KXYDJDFBPUDGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[5-(furan-3-yl)-4-phenylimidazol-1-yl]-3-hydroxypropanoic acid
• Synonyms: 2-[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxypropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2629576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66370517
• LogD (pH = 7.4): -0.965438
• Log P: 0.89870244
• Molar Refractivity: 78.323 cm^3
• Polarizability: 32.553135 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -3.71
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5