5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 656071
• Molecular Formular: C15H18FN5O3
• Molecular Mass: 335.3335232
• Monoisotopic Mass: 335.13936768
• SMILES: c1(nc(on1)CNC(=O)C(c1cc(F)ccc1)N(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C15H18FN5O3/c1-17-15(23)13-19-11(24-20-13)8-18-14(22)12(21(2)3)9-5-4-6-10(16)7-9/h4-7,12H,8H2,1-3H3,(H,17,23)(H,18,22)
• InChIKey: QUGNOFFGGLCBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({[(dimethylamino)(3-fluorophenyl)acetyl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8000518
• LogD (pH = 7.4): 0.4984764
• Log P: 0.6190248
• Molar Refractivity: 85.5576 cm^3
• Polarizability: 31.479994 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.14
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6