N-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]ethane-1-sulfonamide

• ChemBase ID: 479519
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2CC(O)COCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H20N2O5S/c1-2-22(19,20)15-12-5-3-11(4-6-12)14(18)16-7-8-21-10-13(17)9-16/h3-6,13,15,17H,2,7-10H2,1H3
• InChIKey: QFOXJNGAAWCBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[4-(6-hydroxy-1,4-oxazepane-4-carbonyl)phenyl]ethanesulfonamide
• Synonyms: N-{4-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]phenyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.190288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6955394
• LogD (pH = 7.4): -0.7016412
• Log P: -0.6954608
• Molar Refractivity: 81.5224 cm^3
• Polarizability: 32.045692 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -2.0
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3