N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase ID: 695536
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1cc(no1)c1ccc(cc1)F)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c1-11(22-8-7-19-12(22)2)17(23)20-10-15-9-16(21-24-15)13-3-5-14(18)6-4-13/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: FJAQVTAOBYARNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• Synonyms: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.224832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85026765
• LogD (pH = 7.4): 1.6405798
• Log P: 1.8497949
• Molar Refractivity: 86.5603 cm^3
• Polarizability: 33.67645 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.92
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5