N-[2-(2-fluorophenoxy)ethyl]-1-methanesulfonylpyrrolidine-2-carboxamide

• ChemBase ID: 503559
• Molecular Formular: C14H19FN2O4S
• Molecular Mass: 330.3750632
• Monoisotopic Mass: 330.10495632
• SMILES: S(=O)(=O)(N1C(C(=O)NCCOc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCCOc1ccccc1F
• InChI: InChI=1S/C14H19FN2O4S/c1-22(19,20)17-9-4-6-12(17)14(18)16-8-10-21-13-7-3-2-5-11(13)15/h2-3,5,7,12H,4,6,8-10H2,1H3,(H,16,18)
• InChIKey: BCWSZDUIQJCIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenoxy)ethyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenoxy)ethyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• Synonyms: N-[2-(2-fluorophenoxy)ethyl]-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21132468
• LogD (pH = 7.4): 0.2113246
• Log P: 0.21132468
• Molar Refractivity: 78.7187 cm^3
• Polarizability: 31.333574 Å^3
• Polar Surface Area: 75.71 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: 0.49
• LOG S: -2.03
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5