3-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide

• ChemBase ID: 817118
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(CC)cccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCn1ccnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O3/c1-2-15-5-3-4-6-17(15)23-20(25)9-11-24-12-10-22-21(24)16-7-8-18-19(13-16)27-14-26-18/h3-8,10,12-13H,2,9,11,14H2,1H3,(H,23,25)
• InChIKey: RXTNNSLOMGEPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-N-(2-ethylphenyl)propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-N-(2-ethylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2378974
• LogD (pH = 7.4): 3.8123116
• Log P: 3.8337436
• Molar Refractivity: 113.4815 cm^3
• Polarizability: 39.788704 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.48
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6