4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 769891
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1nc(on1)C(C)C
• Canonical SMILES: O=C1CSc2c(N1Cc1noc(n1)C(C)C)cccc2
• InChI: InChI=1S/C14H15N3O2S/c1-9(2)14-15-12(16-19-14)7-17-10-5-3-4-6-11(10)20-8-13(17)18/h3-6,9H,7-8H2,1-2H3
• InChIKey: QSGHQYPDNCIGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2H-1,4-benzothiazin-3-one
• Synonyms: 4-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5836554
• LogD (pH = 7.4): 2.5836554
• Log P: 2.5836554
• Molar Refractivity: 78.7658 cm^3
• Polarizability: 29.54033 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.18
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3