4-[4-(benzyloxy)butyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 685736
• Molecular Formular: C14H21NO4S
• Molecular Mass: 299.38584
• Monoisotopic Mass: 299.11912916
• SMILES: S1(=O)(=O)N(CCOC1)CCCCOCc1ccccc1
• Canonical SMILES: O=S1(=O)COCCN1CCCCOCc1ccccc1
• InChI: InChI=1S/C14H21NO4S/c16-20(17)13-19-11-9-15(20)8-4-5-10-18-12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2
• InChIKey: ZPXBSBXCPMOLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)butyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[4-(benzyloxy)butyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-[4-(benzyloxy)butyl]-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042973
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0573025
• LogD (pH = 7.4): 1.0573025
• Log P: 1.0573025
• Molar Refractivity: 77.4686 cm^3
• Polarizability: 31.05052 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.36
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7