5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

• ChemBase ID: 853787
• Molecular Formular: C17H16N2O4S
• Molecular Mass: 344.38494
• Monoisotopic Mass: 344.083078
• SMILES: c1(c2c(c(OC)ccc2)OC)n(Cc2sc(C(=O)O)cc2)ccn1
• Canonical SMILES: COc1cccc(c1OC)c1nccn1Cc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H16N2O4S/c1-22-13-5-3-4-12(15(13)23-2)16-18-8-9-19(16)10-11-6-7-14(24-11)17(20)21/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: YWMLIVZMIYWLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{[2-(2,3-dimethoxyphenyl)imidazol-1-yl]methyl}thiophene-2-carboxylic acid
• Synonyms: 5-{[2-(2,3-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.356626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7619853
• LogD (pH = 7.4): 0.39963132
• Log P: 1.8823963
• Molar Refractivity: 100.4803 cm^3
• Polarizability: 34.836132 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.79
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6