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

• ChemBase ID: 429108
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c(onc1CCOC)CN(Cc1cnccc1)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C13H18N4O2/c1-17(9-11-4-3-6-14-8-11)10-13-15-12(16-19-13)5-7-18-2/h3-4,6,8H,5,7,9-10H2,1-2H3
• InChIKey: CQGWNQKQFLUHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: 0.58
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 0.36

JChem

• Molar Refractivity: 72.7767 cm^3
• Polarizability: 27.33549 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26562607
• LogD (pH = 7.4): 0.84178305
• Log P: 0.8572875