3-(furan-2-yl)-2-{2-[4-(methoxycarbonyl)phenyl]-1H-imidazol-1-yl}propanoic acid

• ChemBase ID: 364857
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: n1(c(ncc1)c1ccc(C(=O)OC)cc1)C(C(=O)O)Cc1occc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nccn1C(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C18H16N2O5/c1-24-18(23)13-6-4-12(5-7-13)16-19-8-9-20(16)15(17(21)22)11-14-3-2-10-25-14/h2-10,15H,11H2,1H3,(H,21,22)
• InChIKey: OLUGGXAZHNGOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-{2-[4-(methoxycarbonyl)phenyl]-1H-imidazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-{2-[4-(methoxycarbonyl)phenyl]imidazol-1-yl}propanoic acid
• Synonyms: 3-(2-furyl)-2-{2-[4-(methoxycarbonyl)phenyl]-1H-imidazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.771384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.28716
• LogD (pH = 7.4): 0.06869387
• Log P: 1.3657516
• Molar Refractivity: 98.7352 cm^3
• Polarizability: 34.358273 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -3.47
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7