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

• ChemBase ID: 577066
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: n1c(noc1CCc1nc2c(s1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H15N3O2S/c1-2-4-12-11(3-1)16-14(21-12)6-5-13-17-15(18-20-13)10-7-8-19-9-10/h1-4,10H,5-9H2
• InChIKey: VXKZFJKBLUSIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7991962
• LogD (pH = 7.4): 2.7999547
• Log P: 2.7999642
• Molar Refractivity: 79.5539 cm^3
• Polarizability: 31.109829 Å^3
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.14
• Polar Surface Area: 61.04 Å^2
• Rotatable Bonds: 4