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

• ChemBase ID: 563846
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1nc(on1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H15N3O2S/c1-9-2-5-11-12(6-9)21-8-14(19)18(11)7-13-16-15(20-17-13)10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: DCTLFWITRFTFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.613028
• LogD (pH = 7.4): 2.613028
• Log P: 2.613028
• Molar Refractivity: 82.0048 cm^3
• Polarizability: 30.580906 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: 1.75
• LOG S: -2.89
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3