3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 662692
• Molecular Formular: C14H10F2N4O2
• Molecular Mass: 304.2516064
• Monoisotopic Mass: 304.07718202
• SMILES: n1c(noc1C(Oc1c(cc(cc1)F)F)C)c1nnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)OC(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H10F2N4O2/c1-8(21-12-5-4-9(15)7-10(12)16)14-18-13(20-22-14)11-3-2-6-17-19-11/h2-8H,1H3
• InChIKey: KHVFDIDNIMSVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-{5-[1-(2,4-difluorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6812806
• LogD (pH = 7.4): 2.6812823
• Log P: 2.6812823
• Molar Refractivity: 84.7491 cm^3
• Polarizability: 27.3962 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -3.43
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4