4-(3-phenylpropyl)-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 559352
• Molecular Formular: C12H17NO3S
• Molecular Mass: 255.33328
• Monoisotopic Mass: 255.09291441
• SMILES: S1(=O)(=O)N(CCOC1)CCCc1ccccc1
• Canonical SMILES: O=S1(=O)COCCN1CCCc1ccccc1
• InChI: InChI=1S/C12H17NO3S/c14-17(15)11-16-10-9-13(17)8-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• InChIKey: UEMWSLFUJDNVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylpropyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-(3-phenylpropyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-(3-phenylpropyl)-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042973
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2601854
• LogD (pH = 7.4): 1.2601854
• Log P: 1.2601854
• Molar Refractivity: 66.2711 cm^3
• Polarizability: 26.665918 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -2.27
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4