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

• ChemBase ID: 399009
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(noc(c1)CNC(=O)C1N(C)CCCCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c1-22-10-6-2-3-9-17(22)18(23)20-12-13-11-16(21-24-13)14-7-4-5-8-15(14)19/h4-5,7-8,11,17H,2-3,6,9-10,12H2,1H3,(H,20,23)
• InChIKey: QMDGNHLWPCZQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6070924
• LogD (pH = 7.4): 2.308843
• Log P: 2.7765746
• Molar Refractivity: 90.1926 cm^3
• Polarizability: 35.49996 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.33
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4