3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-4-methylbenzamide

• ChemBase ID: 571262
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1(c(ncc1)C(Cc1cc2c(OCO2)cc1)C)c1cc(C(=O)N)ccc1C
• Canonical SMILES: NC(=O)c1ccc(c(c1)n1ccnc1C(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-3-5-16(20(22)25)11-17(13)24-8-7-23-21(24)14(2)9-15-4-6-18-19(10-15)27-12-26-18/h3-8,10-11,14H,9,12H2,1-2H3,(H2,22,25)
• InChIKey: CGIXELOXYXVBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-imidazol-1-yl}-4-methylbenzamide
• IUPAC Traditional name: 3-{2-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]imidazol-1-yl}-4-methylbenzamide
• Synonyms: 3-{2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-imidazol-1-yl}-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7929988
• LogD (pH = 7.4): 3.5891955
• Log P: 3.668665
• Molar Refractivity: 112.231 cm^3
• Polarizability: 39.434467 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.94
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5