4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol

• ChemBase ID: 707680
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S(=O)(=O)(CCN1CC(O)COCC1)c1ccccc1
• Canonical SMILES: OC1COCCN(C1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H19NO4S/c15-12-10-14(6-8-18-11-12)7-9-19(16,17)13-4-2-1-3-5-13/h1-5,12,15H,6-11H2
• InChIKey: LBOQMVHUVHRHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[2-(benzenesulfonyl)ethyl]-1,4-oxazepan-6-ol
• Synonyms: 4-[2-(phenylsulfonyl)ethyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18140359
• LogD (pH = 7.4): 0.12971416
• Log P: 0.1355527
• Molar Refractivity: 72.6211 cm^3
• Polarizability: 29.492496 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.86
• LOG S: -1.01
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4