{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 408093
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n1c(noc1CNCCOc1nonc1C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCOc1nonc1C
• InChI: InChI=1S/C15H17N5O3/c1-10-5-3-4-6-12(10)14-17-13(22-19-14)9-16-7-8-21-15-11(2)18-23-20-15/h3-6,16H,7-9H2,1-2H3
• InChIKey: RGKJIFKJYXUGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1705322
• LogD (pH = 7.4): 2.4090474
• Log P: 2.511386
• Molar Refractivity: 95.5292 cm^3
• Polarizability: 31.72522 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.5
• LOG S: -2.62
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 7