1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane

• ChemBase ID: 323781
• Molecular Formular: C16H17F2NO3S
• Molecular Mass: 341.3728864
• Monoisotopic Mass: 341.08972085
• SMILES: S(=O)(=O)(N1C(c2occc2)CCCCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCCCCC1c1ccco1)F
• InChI: InChI=1S/C16H17F2NO3S/c17-12-6-4-7-13(18)16(12)23(20,21)19-10-3-1-2-8-14(19)15-9-5-11-22-15/h4-7,9,11,14H,1-3,8,10H2
• InChIKey: XWMVJAZJSKFYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane
• Synonyms: 1-[(2,6-difluorophenyl)sulfonyl]-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4514542
• LogD (pH = 7.4): 3.4514542
• Log P: 3.4514542
• Molar Refractivity: 81.8588 cm^3
• Polarizability: 31.850668 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.56
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2