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

• ChemBase ID: 571104
• Molecular Formular: C20H18FN5O2
• Molecular Mass: 379.3876232
• Monoisotopic Mass: 379.14445306
• SMILES: c1(c(nc([nH]1)CNC(=O)C1ON=C(C1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H18FN5O2/c1-12-9-16(28-26-12)20(27)23-11-17-24-18(13-5-4-6-14(21)10-13)19(25-17)15-7-2-3-8-22-15/h2-8,10,16H,9,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: XRDFYNZTDIXKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8909855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0951438
• LogD (pH = 7.4): 2.1285248
• Log P: 2.1290867
• Molar Refractivity: 99.5477 cm^3
• Polarizability: 40.737743 Å^3
• Polar Surface Area: 92.26 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: 2.92
• LOG S: -4.46
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5