N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 661102
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CCOc1c(F)cccc1)CC)c2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nn[nH]2)CCOc1ccccc1F
• InChI: InChI=1S/C17H17FN4O2/c1-2-22(9-10-24-16-6-4-3-5-13(16)18)17(23)12-7-8-14-15(11-12)20-21-19-14/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
• InChIKey: MPPXOVWHZNXIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7420008
• LogD (pH = 7.4): 2.6814623
• Log P: 2.742834
• Molar Refractivity: 88.4471 cm^3
• Polarizability: 33.90868 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6