N-{2-[2-(1,1-dioxo-1λ6-thiolan-3-yl)ethyl]phenyl}-2-methoxyacetamide

• ChemBase ID: 680624
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S1(=O)(=O)CC(CCc2c(NC(=O)COC)cccc2)CC1
• Canonical SMILES: COCC(=O)Nc1ccccc1CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H21NO4S/c1-20-10-15(17)16-14-5-3-2-4-13(14)7-6-12-8-9-21(18,19)11-12/h2-5,12H,6-11H2,1H3,(H,16,17)
• InChIKey: QVJHKUGYZKRGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]phenyl}-2-methoxyacetamide
• IUPAC Traditional name: N-{2-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethyl]phenyl}-2-methoxyacetamide
• Synonyms: N-{2-[2-(1,1-dioxidotetrahydro-3-thienyl)ethyl]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8607071
• LogD (pH = 7.4): 0.8607062
• Log P: 0.8607071
• Molar Refractivity: 82.993 cm^3
• Polarizability: 32.189682 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -1.83
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6