N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 823175
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1(c(cnc1)CNC(=O)COc1ccc(C(=O)CC)cc1)CC(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-18(23)15-5-7-17(8-6-15)25-12-19(24)21-10-16-9-20-13-22(16)11-14(2)3/h5-9,13-14H,4,10-12H2,1-3H3,(H,21,24)
• InChIKey: BXEYTOJMGMBWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4871755
• LogD (pH = 7.4): 1.9299271
• Log P: 1.9624581
• Molar Refractivity: 96.4402 cm^3
• Polarizability: 37.00935 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.65
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 9