2-(benzyloxy)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)acetamide

• ChemBase ID: 656706
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)COCc1ccccc1
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)COCc1ccccc1
• InChI: InChI=1S/C13H15NO4S/c15-13(14-12-6-7-19(16,17)10-12)9-18-8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,14,15)
• InChIKey: BWXWPQGTFAPUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• IUPAC Traditional name: 2-(benzyloxy)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)acetamide
• Synonyms: 2-(benzyloxy)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.75274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16001233
• LogD (pH = 7.4): -0.16001402
• Log P: -0.1600123
• Molar Refractivity: 70.8897 cm^3
• Polarizability: 28.358433 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -1.42
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5