N-(2-methoxyethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

• ChemBase ID: 340281
• Molecular Formular: C17H15F3N4O2
• Molecular Mass: 364.3218096
• Monoisotopic Mass: 364.1147104
• SMILES: n1c(noc1c1cnc(NCCOC)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCNc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-25-8-7-21-14-6-5-12(10-22-14)16-23-15(24-26-16)11-3-2-4-13(9-11)17(18,19)20/h2-6,9-10H,7-8H2,1H3,(H,21,22)
• InChIKey: GSAZWMZMYREZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
• Synonyms: N-(2-methoxyethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.64144
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.790169
• LogD (pH = 7.4): 3.9070716
• Log P: 3.9087975
• Molar Refractivity: 112.5544 cm^3
• Polarizability: 33.529694 Å^3
• Polar Surface Area: 73.07 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: 3.59
• LOG S: -5.58
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 5