N-benzyl-2-(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)acetamide

• ChemBase ID: 463559
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S1(=O)(=O)N(CC(=O)NCc2ccccc2)CCOC1
• Canonical SMILES: O=C(CN1CCOCS1(=O)=O)NCc1ccccc1
• InChI: InChI=1S/C12H16N2O4S/c15-12(13-8-11-4-2-1-3-5-11)9-14-6-7-18-10-19(14,16)17/h1-5H,6-10H2,(H,13,15)
• InChIKey: RETQKGSJXIMBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)acetamide
• Synonyms: N-benzyl-2-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.5783277
• LogD (pH = 7.4): -0.5783277
• Log P: -0.5783277
• Molar Refractivity: 69.7186 cm^3
• Polarizability: 27.933624 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.790354
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.16
• LOG S: -1.65
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4