N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,4-dioxane-2-carboxamide

• ChemBase ID: 600124
• Molecular Formular: C20H19FN4O3
• Molecular Mass: 382.3882632
• Monoisotopic Mass: 382.14411871
• SMILES: c1(c(nc([nH]1)CNC(=O)C1OCCOC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1OCCOC1
• InChI: InChI=1S/C20H19FN4O3/c21-14-5-3-4-13(10-14)18-19(15-6-1-2-7-22-15)25-17(24-18)11-23-20(26)16-12-27-8-9-28-16/h1-7,10,16H,8-9,11-12H2,(H,23,26)(H,24,25)
• InChIKey: OSNNQKXNQQVYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,4-dioxane-2-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8916855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5759125
• LogD (pH = 7.4): 1.6025982
• Log P: 1.6030736
• Molar Refractivity: 98.9956 cm^3
• Polarizability: 40.704845 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.7
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5