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

• ChemBase ID: 340918
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1c(noc1CN(C(c1c(OC)cccc1)C)C)c1ncccc1
• Canonical SMILES: COc1ccccc1C(N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H20N4O2/c1-13(14-8-4-5-10-16(14)23-3)22(2)12-17-20-18(21-24-17)15-9-6-7-11-19-15/h4-11,13H,12H2,1-3H3
• InChIKey: GDAJITOHVLJEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2034924
• LogD (pH = 7.4): 3.2762449
• Log P: 3.34094
• Molar Refractivity: 102.9206 cm^3
• Polarizability: 35.828987 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.23
• LOG S: -2.18
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5