5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 516441
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: n1c(noc1Cc1nc(sc1)C)C1COCC1
• Canonical SMILES: Cc1scc(n1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H13N3O2S/c1-7-12-9(6-17-7)4-10-13-11(14-16-10)8-2-3-15-5-8/h6,8H,2-5H2,1H3
• InChIKey: QZNYZXXPQPWRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5273567
• LogD (pH = 7.4): 1.5289806
• Log P: 1.5290014
• Molar Refractivity: 63.7339 cm^3
• Polarizability: 23.695818 Å^3
• Polar Surface Area: 61.04 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: 0.2
• LOG S: -1.2
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 3