4-{2-[4-(propan-2-yloxy)phenoxy]ethyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 512146
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: S1(=O)(=O)N(CCOc2ccc(OC(C)C)cc2)CCOC1
• Canonical SMILES: CC(Oc1ccc(cc1)OCCN1CCOCS1(=O)=O)C
• InChI: InChI=1S/C14H21NO5S/c1-12(2)20-14-5-3-13(4-6-14)19-10-8-15-7-9-18-11-21(15,16)17/h3-6,12H,7-11H2,1-2H3
• InChIKey: CWSKGCBOOTWKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(propan-2-yloxy)phenoxy]ethyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC Traditional name: 4-[2-(4-isopropoxyphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• Synonyms: 4-[2-(4-isopropoxyphenoxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042923
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0622437
• LogD (pH = 7.4): 1.0622437
• Log P: 1.0622437
• Molar Refractivity: 78.4853 cm^3
• Polarizability: 31.749222 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.68
• LOG S: -2.74
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6