2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 605606
• Molecular Formular: C14H13N3O3S
• Molecular Mass: 303.33632
• Monoisotopic Mass: 303.06776229
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=c1n(Cc2noc(n2)C2CCCO2)sc2c1cccc2
• InChI: InChI=1S/C14H13N3O3S/c18-14-9-4-1-2-6-11(9)21-17(14)8-12-15-13(20-16-12)10-5-3-7-19-10/h1-2,4,6,10H,3,5,7-8H2
• InChIKey: WYEUSQXIMADZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1457796
• LogD (pH = 7.4): 2.1457796
• Log P: 2.1457796
• Molar Refractivity: 77.325 cm^3
• Polarizability: 29.421192 Å^3
• Polar Surface Area: 68.46 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: 0.91
• LOG S: -2.19
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3