3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 742535
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O5S/c20-17(18-13-15-5-2-10-24-15)14-4-1-6-16(12-14)25(21,22)19-7-3-9-23-11-8-19/h1,4,6,12,15H,2-3,5,7-11,13H2,(H,18,20)
• InChIKey: GDYQPFICJPYKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-(1,4-oxazepan-4-ylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.975813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36099324
• LogD (pH = 7.4): 0.3609933
• Log P: 0.3609934
• Molar Refractivity: 94.179 cm^3
• Polarizability: 36.85655 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.27
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4