5-tert-butyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 549115
• Molecular Formular: C15H18FN5O
• Molecular Mass: 303.3347232
• Monoisotopic Mass: 303.14953844
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(c1nnc(o1)C(C)(C)C)C
• InChI: InChI=1S/C15H18FN5O/c1-15(2,3)13-19-20-14(22-13)21(4)8-12-17-10-6-5-9(16)7-11(10)18-12/h5-7H,8H2,1-4H3,(H,17,18)
• InChIKey: JGEOGZDZAWUXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.06864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7465603
• LogD (pH = 7.4): 2.89382
• Log P: 2.8961802
• Molar Refractivity: 82.0951 cm^3
• Polarizability: 31.128345 Å^3
• Polar Surface Area: 70.84 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: 2.37
• LOG S: -3.54
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4