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

• ChemBase ID: 566594
• Molecular Formular: C13H14N4O2S
• Molecular Mass: 290.34086
• Monoisotopic Mass: 290.08374671
• SMILES: n1c(noc1CN(C(c1nccs1)C)C)c1occc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H14N4O2S/c1-9(13-14-5-7-20-13)17(2)8-11-15-12(16-19-11)10-4-3-6-18-10/h3-7,9H,8H2,1-2H3
• InChIKey: HUCQSBYSGOJZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9854189
• LogD (pH = 7.4): 2.2979612
• Log P: 2.303837
• Molar Refractivity: 85.9877 cm^3
• Polarizability: 28.907768 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -1.36
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5