4-[4-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane

• ChemBase ID: 830253
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCOCCC1)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCOCCC1)N1CCOCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(17-7-11-23-12-8-17)14-2-4-15(5-3-14)24(20,21)18-6-1-10-22-13-9-18/h2-5H,1,6-13H2
• InChIKey: IRQSHDRORWASMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[4-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane
• Synonyms: 4-{[4-(4-morpholinylcarbonyl)phenyl]sulfonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.052420076
• LogD (pH = 7.4): -0.052420024
• Log P: -0.05242002
• Molar Refractivity: 89.8955 cm^3
• Polarizability: 35.028084 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.47
• LOG S: -2.69
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2