2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 759614
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(ccc(c1)C)C)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-7-8-15(2)18(13-14)23-19(25)9-11-24-12-10-22-20(24)16-5-3-4-6-17(16)21(26)27/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: SNNYLXSSMCXDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1-{2-[(2,5-dimethylphenyl)carbamoyl]ethyl}imidazol-2-yl)benzoic acid
• Synonyms: 2-(1-{3-[(2,5-dimethylphenyl)amino]-3-oxopropyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0201547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5531442
• LogD (pH = 7.4): 1.3892374
• Log P: 2.6161685
• Molar Refractivity: 115.411 cm^3
• Polarizability: 39.580036 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6