N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 352973
• Molecular Formular: C15H15FN4O3
• Molecular Mass: 318.3030032
• Monoisotopic Mass: 318.11281858
• SMILES: c1(nonc1C)C(=O)NCC1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1nonc1C
• InChI: InChI=1S/C15H15FN4O3/c1-9-14(20-23-18-9)15(21)17-8-13-7-12(19-22-13)6-10-2-4-11(16)5-3-10/h2-5,13H,6-8H2,1H3,(H,17,21)
• InChIKey: FEVGPBIFSUOQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4503031
• LogD (pH = 7.4): 1.4509444
• Log P: 1.4509739
• Molar Refractivity: 79.9018 cm^3
• Polarizability: 29.377947 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -4.01
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5