2-[1-(2-methyl-4-propanamidophenyl)-1H-imidazol-2-yl]benzoic acid

• ChemBase ID: 511471
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(n(c2c(cc(NC(=O)CC)cc2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)C)n1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C20H19N3O3/c1-3-18(24)22-14-8-9-17(13(2)12-14)23-11-10-21-19(23)15-6-4-5-7-16(15)20(25)26/h4-12H,3H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: FQRJNHNHSYOAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methyl-4-propanamidophenyl)-1H-imidazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-methyl-4-propanamidophenyl)imidazol-2-yl]benzoic acid
• Synonyms: 2-{1-[2-methyl-4-(propionylamino)phenyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9973125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.417045
• LogD (pH = 7.4): 1.0716738
• Log P: 2.605977
• Molar Refractivity: 120.8953 cm^3
• Polarizability: 38.491325 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.4
• LOG S: -4.65
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5