2-(2-fluorophenyl)-2-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide

• ChemBase ID: 860175
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(n(ccn1)CCCNC(=O)C(c1c(F)cccc1)O)C(C)C
• Canonical SMILES: O=C(C(c1ccccc1F)O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H22FN3O2/c1-12(2)16-19-9-11-21(16)10-5-8-20-17(23)15(22)13-6-3-4-7-14(13)18/h3-4,6-7,9,11-12,15,22H,5,8,10H2,1-2H3,(H,20,23)
• InChIKey: FCCCDYQJPPIUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-hydroxy-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-2-hydroxy-N-[3-(2-isopropylimidazol-1-yl)propyl]acetamide
• Synonyms: 2-(2-fluorophenyl)-2-hydroxy-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81727046
• LogD (pH = 7.4): 1.6305659
• Log P: 1.7887446
• Molar Refractivity: 86.0871 cm^3
• Polarizability: 32.896156 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.81
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7