2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(propan-2-yl)amino)ethan-1-ol

• ChemBase ID: 560867
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: n1c(noc1c1cnc(N(C(C)C)CCO)cc1)c1c(F)cccc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C18H19FN4O2/c1-12(2)23(9-10-24)16-8-7-13(11-20-16)18-21-17(22-25-18)14-5-3-4-6-15(14)19/h3-8,11-12,24H,9-10H2,1-2H3
• InChIKey: NBVNOOGKKBEWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(propan-2-yl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}(isopropyl)amino)ethanol
• Synonyms: 2-[{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}(isopropyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9351957
• LogD (pH = 7.4): 4.009595
• Log P: 4.0106354
• Molar Refractivity: 115.4481 cm^3
• Polarizability: 35.732925 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.38
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5