2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase ID: 522846
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1(c(c2oc(cc2)C)ncc1)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O3/c1-12-7-8-15(22-12)16-18-9-10-19(16)14(17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11H2,1H3,(H,20,21)
• InChIKey: REUPFLCXCSAZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(5-methylfuran-2-yl)imidazol-1-yl]-3-phenylpropanoic acid
• Synonyms: 2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2809896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9887048
• LogD (pH = 7.4): 0.30490786
• Log P: 2.2657368
• Molar Refractivity: 91.7492 cm^3
• Polarizability: 31.677315 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.19
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5