4-[3-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane

• ChemBase ID: 648758
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)N1CCOCC1
• InChI: InChI=1S/C16H22N2O5S/c19-16(17-6-10-23-11-7-17)14-3-1-4-15(13-14)24(20,21)18-5-2-9-22-12-8-18/h1,3-4,13H,2,5-12H2
• InChIKey: VCHKZTQPPGENGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane
• IUPAC Traditional name: 4-[3-(morpholine-4-carbonyl)benzenesulfonyl]-1,4-oxazepane
• Synonyms: 4-{[3-(morpholin-4-ylcarbonyl)phenyl]sulfonyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• Polarizability: 35.027584 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.052420087
• LogD (pH = 7.4): -0.052420024
• Log P: -0.05242002
• Molar Refractivity: 89.8955 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: -0.52
• LOG S: -2.65