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

• ChemBase ID: 849668
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCOC)cc1
• Canonical SMILES: COCCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c1-23-9-8-19-15-7-4-13(11-20-15)17-21-16(22-24-17)10-12-2-5-14(18)6-3-12/h2-7,11H,8-10H2,1H3,(H,19,20)
• InChIKey: KQJSTAUXKLEDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.65198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0209868
• LogD (pH = 7.4): 3.1384861
• Log P: 3.140222
• Molar Refractivity: 100.7323 cm^3
• Polarizability: 33.21444 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: 2.59
• LOG S: -4.67
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 6