3-[(2-fluorophenyl)formamido]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase ID: 673169
• Molecular Formular: C17H21FN4O3
• Molecular Mass: 348.3720432
• Monoisotopic Mass: 348.15976877
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O3/c1-11(2)17-20-14(21-25-17)10-22(3)15(23)8-9-19-16(24)12-6-4-5-7-13(12)18/h4-7,11H,8-10H2,1-3H3,(H,19,24)
• InChIKey: NMQXETSHZHFYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• Synonyms: 2-fluoro-N-{3-[[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-3-oxopropyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9379456
• LogD (pH = 7.4): 1.9379451
• Log P: 1.9379456
• Molar Refractivity: 91.0306 cm^3
• Polarizability: 33.51402 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.09
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7