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

• ChemBase ID: 400654
• Molecular Formular: C16H17N3O3S
• Molecular Mass: 331.38948
• Monoisotopic Mass: 331.09906242
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17N3O3S/c1-10-4-5-11-13(7-10)23-9-15(20)19(11)8-14-17-16(22-18-14)12-3-2-6-21-12/h4-5,7,12H,2-3,6,8-9H2,1H3
• InChIKey: OWEPKGWDTCHNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-methyl-4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzothiazin-3-one
• Synonyms: 7-methyl-4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2180462
• LogD (pH = 7.4): 2.2180462
• Log P: 2.2180462
• Molar Refractivity: 88.3453 cm^3
• Polarizability: 33.21196 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: 1.45
• LOG S: -2.85
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3