2-{4-[3-(benzenesulfonyl)propanoyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide

• ChemBase ID: 516361
• Molecular Formular: C17H23FN2O5S
• Molecular Mass: 386.4383232
• Monoisotopic Mass: 386.13117107
• SMILES: S(=O)(=O)(CCC(=O)N1C(CC(=O)NCCF)COCC1)c1ccccc1
• Canonical SMILES: FCCNC(=O)CC1COCCN1C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23FN2O5S/c18-7-8-19-16(21)12-14-13-25-10-9-20(14)17(22)6-11-26(23,24)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,21)
• InChIKey: CKBPSJCWQLNXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(benzenesulfonyl)propanoyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide
• IUPAC Traditional name: 2-{4-[3-(benzenesulfonyl)propanoyl]morpholin-3-yl}-N-(2-fluoroethyl)acetamide
• Synonyms: N-(2-fluoroethyl)-2-{4-[3-(phenylsulfonyl)propanoyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50486505
• LogD (pH = 7.4): -0.50486505
• Log P: -0.504865
• Molar Refractivity: 93.226 cm^3
• Polarizability: 36.950188 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -3.13
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7