3-{1-[5-(methylcarbamoyl)furan-2-yl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 548084
• Molecular Formular: C16H13N3O4
• Molecular Mass: 311.29212
• Monoisotopic Mass: 311.09060591
• SMILES: n1(c2oc(C(=O)NC)cc2)c(ncc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)n1ccnc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H13N3O4/c1-17-15(20)12-5-6-13(23-12)19-8-7-18-14(19)10-3-2-4-11(9-10)16(21)22/h2-9H,1H3,(H,17,20)(H,21,22)
• InChIKey: CDZGZPMMEXOKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(methylcarbamoyl)furan-2-yl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(methylcarbamoyl)furan-2-yl]imidazol-2-yl}benzoic acid
• Synonyms: 3-(1-{5-[(methylamino)carbonyl]-2-furyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8754773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25235474
• LogD (pH = 7.4): -1.1743308
• Log P: 0.39695498
• Molar Refractivity: 101.9835 cm^3
• Polarizability: 30.933401 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.41
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 4