2-(3,3-dioxo-1,3λ6,4-oxathiazinan-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 590205
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S1(=O)(=O)N(CC(=O)NCCc2ccc(cc2)OC)CCOC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C14H20N2O5S/c1-20-13-4-2-12(3-5-13)6-7-15-14(17)10-16-8-9-21-11-22(16,18)19/h2-5H,6-11H2,1H3,(H,15,17)
• InChIKey: VJJBPAQKNODPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(3,3-dioxo-1,3λ^6,4-oxathiazinan-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-(3,3-dioxido-1,3,4-oxathiazinan-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 32.312103 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.88962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44733778
• LogD (pH = 7.4): -0.4473378
• Log P: -0.44733778
• Molar Refractivity: 80.9368 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.46