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

• ChemBase ID: 321091
• Molecular Formular: C14H11ClN4O2
• Molecular Mass: 302.71574
• Monoisotopic Mass: 302.05705329
• SMILES: n1c(noc1C(Oc1cc(Cl)ccc1)C)c1nnccc1
• Canonical SMILES: Clc1cccc(c1)OC(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H11ClN4O2/c1-9(20-11-5-2-4-10(15)8-11)14-17-13(19-21-14)12-6-3-7-16-18-12/h2-9H,1H3
• InChIKey: HIVSRIQLTSNVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9515274
• LogD (pH = 7.4): 2.951529
• Log P: 2.951529
• Molar Refractivity: 89.1211 cm^3
• Polarizability: 29.813059 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: 3.02
• LOG S: -3.99
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 4