5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline

• ChemBase ID: 563585
• Molecular Formular: C15H10N4OS
• Molecular Mass: 294.3311
• Monoisotopic Mass: 294.05753196
• SMILES: c1(nc(no1)Cc1sccc1)c1c2nccnc2ccc1
• Canonical SMILES: c1csc(c1)Cc1noc(n1)c1cccc2c1nccn2
• InChI: InChI=1S/C15H10N4OS/c1-4-11(14-12(5-1)16-6-7-17-14)15-18-13(19-20-15)9-10-3-2-8-21-10/h1-8H,9H2
• InChIKey: RGSMHPBOUUWRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline
• IUPAC Traditional name: 5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline
• Synonyms: 5-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3817368
• LogD (pH = 7.4): 3.3817556
• Log P: 3.3817558
• Molar Refractivity: 89.4043 cm^3
• Polarizability: 31.45767 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.44
• LOG S: -3.44
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3