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

• ChemBase ID: 352398
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)C1OCCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCCCO1
• InChI: InChI=1S/C21H21FN4O2/c22-15-7-5-6-14(12-15)19-20(16-8-1-3-10-23-16)26-18(25-19)13-24-21(27)17-9-2-4-11-28-17/h1,3,5-8,10,12,17H,2,4,9,11,13H2,(H,24,27)(H,25,26)
• InChIKey: QEALXKBVEPETIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.899266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.644779
• LogD (pH = 7.4): 2.6714668
• Log P: 2.67194
• Molar Refractivity: 102.0631 cm^3
• Polarizability: 41.853306 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -4.13
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5