N-[2-(furan-2-yl)ethyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide

• ChemBase ID: 517245
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCCc2occc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)NCCc1ccco1
• InChI: InChI=1S/C18H22N2O5S/c21-18(19-8-7-16-5-2-12-25-16)15-4-1-6-17(14-15)26(22,23)20-9-3-11-24-13-10-20/h1-2,4-6,12,14H,3,7-11,13H2,(H,19,21)
• InChIKey: CQFVHUSQQRSYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)ethyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(furan-2-yl)ethyl]-3-(1,4-oxazepane-4-sulfonyl)benzamide
• Synonyms: N-[2-(2-furyl)ethyl]-3-(1,4-oxazepan-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78708375
• LogD (pH = 7.4): 0.78708375
• Log P: 0.78708386
• Molar Refractivity: 97.7932 cm^3
• Polarizability: 37.817474 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.34
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5