[2-(diethylamino)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase ID: 599191
• Molecular Formular: C17H25FN4O
• Molecular Mass: 320.4050032
• Monoisotopic Mass: 320.20123966
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1onc(n1)Cc1ccccc1F)C)CC
• InChI: InChI=1S/C17H25FN4O/c1-4-22(5-2)11-10-21(3)13-17-19-16(20-23-17)12-14-8-6-7-9-15(14)18/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: KQCXVZYBCWUDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(diethylamino)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC Traditional name: [2-(diethylamino)ethyl]({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• Synonyms: N,N-diethyl-N'-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N'-methyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47193852
• LogD (pH = 7.4): 0.8094732
• Log P: 3.0575268
• Molar Refractivity: 91.6228 cm^3
• Polarizability: 34.23494 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -1.01
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6