4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-5-one

• ChemBase ID: 352742
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(CCN1C(=O)CCOCC1)c1ccccc1
• Canonical SMILES: O=C1CCOCCN1CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H17NO4S/c15-13-6-9-18-10-7-14(13)8-11-19(16,17)12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: RLOZUZBXFGYBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-5-one
• IUPAC Traditional name: 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-5-one
• Synonyms: 4-[2-(phenylsulfonyl)ethyl]-1,4-oxazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.109974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10264867
• LogD (pH = 7.4): 0.10264868
• Log P: 0.10264869
• Molar Refractivity: 71.0391 cm^3
• Polarizability: 28.573866 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -1.48
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4