1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1H-1,3-benzodiazole

• ChemBase ID: 684852
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(nc2c(n1CC)cccc2)SCCc1nc(no1)C1COCC1
• Canonical SMILES: CCn1c(SCCc2onc(n2)C2COCC2)nc2c1cccc2
• InChI: InChI=1S/C17H20N4O2S/c1-2-21-14-6-4-3-5-13(14)18-17(21)24-10-8-15-19-16(20-23-15)12-7-9-22-11-12/h3-6,12H,2,7-11H2,1H3
• InChIKey: ZOTINQXXSLPAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-({2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)-1,3-benzodiazole
• Synonyms: 1-ethyl-2-({2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}thio)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.544876
• LogD (pH = 7.4): 3.5609171
• Log P: 3.5611258
• Molar Refractivity: 94.7704 cm^3
• Polarizability: 36.8701 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -4.18
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6