N-[2-(4-fluorobenzenesulfonyl)ethyl]oxolane-3-carboxamide

• ChemBase ID: 377609
• Molecular Formular: C13H16FNO4S
• Molecular Mass: 301.3338432
• Monoisotopic Mass: 301.07840722
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H16FNO4S/c14-11-1-3-12(4-2-11)20(17,18)8-6-15-13(16)10-5-7-19-9-10/h1-4,10H,5-9H2,(H,15,16)
• InChIKey: SFNPKXTZTNZURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]oxolane-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]oxolane-3-carboxamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26265287
• LogD (pH = 7.4): 0.2626528
• Log P: 0.2626529
• Molar Refractivity: 71.1707 cm^3
• Polarizability: 28.326694 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: -0.14
• LOG S: -1.28
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5