N-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4-fluorobenzamide

• ChemBase ID: 856781
• Molecular Formular: C15H19FN4O2
• Molecular Mass: 306.3353632
• Monoisotopic Mass: 306.14920409
• SMILES: o1c(nnc1NCCNC(=O)c1ccc(cc1)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C15H19FN4O2/c1-15(2,3)13-19-20-14(22-13)18-9-8-17-12(21)10-4-6-11(16)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: WXAODRGAMCHYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4-fluorobenzamide
• Synonyms: N-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.398978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0530512
• LogD (pH = 7.4): 2.0530126
• Log P: 2.053054
• Molar Refractivity: 83.0743 cm^3
• Polarizability: 29.728544 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.27
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6