4-[3-(3-methoxyphenoxy)propyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase ID: 329917
• Molecular Formular: C13H19NO5S
• Molecular Mass: 301.35866
• Monoisotopic Mass: 301.09839371
• SMILES: S1(=O)(=O)N(CCOC1)CCCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C13H19NO5S/c1-17-12-4-2-5-13(10-12)19-8-3-6-14-7-9-18-11-20(14,15)16/h2,4-5,10H,3,6-9,11H2,1H3
• InChIKey: IKOQJMKBEMUGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.042973
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.34882048
• LogD (pH = 7.4): 0.34882048
• Log P: 0.34882048
• Molar Refractivity: 74.1833 cm^3
• Polarizability: 29.921032 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: 0.97
• LOG S: -2.28
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6