4-[(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide

• ChemBase ID: 694225
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: S1(=O)(=O)N(Cc2ccc(C(=O)NC)cc2)CCOC1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H16N2O4S/c1-13-12(15)11-4-2-10(3-5-11)8-14-6-7-18-9-19(14,16)17/h2-5H,6-9H2,1H3,(H,13,15)
• InChIKey: ZRYZEVCORWBQGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide
• IUPAC Traditional name: 4-[(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide
• Synonyms: 4-[(3,3-dioxido-1,3,4-oxathiazinan-4-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39872837
• LogD (pH = 7.4): -0.39872813
• Log P: -0.39872813
• Molar Refractivity: 70.8902 cm^3
• Polarizability: 27.724531 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -2.28
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3