N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 573819
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: n1c([nH]cc1C)C(NC(=O)Cc1cc(C(F)(F)F)ccc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-3-13(15-20-9-10(2)21-15)22-14(23)8-11-5-4-6-12(7-11)16(17,18)19/h4-7,9,13H,3,8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: GDFJKBPKCITNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.486805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2269838
• LogD (pH = 7.4): 2.790959
• Log P: 2.8074024
• Molar Refractivity: 80.562 cm^3
• Polarizability: 29.997091 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.1
• LOG S: -3.37
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6