2-(furan-2-yl)-1-(morpholine-4-sulfonyl)azepane

• ChemBase ID: 404286
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: S(=O)(=O)(N1C(c2occc2)CCCCC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCCCCC1c1ccco1)N1CCOCC1
• InChI: InChI=1S/C14H22N2O4S/c17-21(18,15-8-11-19-12-9-15)16-7-3-1-2-5-13(16)14-6-4-10-20-14/h4,6,10,13H,1-3,5,7-9,11-12H2
• InChIKey: JDCCJXYCQQLFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-(morpholine-4-sulfonyl)azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-(morpholine-4-sulfonyl)azepane
• Synonyms: 2-(2-furyl)-1-(4-morpholinylsulfonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8243215
• LogD (pH = 7.4): 0.8243215
• Log P: 0.8243215
• Molar Refractivity: 78.9196 cm^3
• Polarizability: 31.739918 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.87
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 1