N-({4-hydroxy-1-[(5-methylthiophen-2-yl)sulfonyl]azepan-4-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 345491
• Molecular Formular: C15H24N2O5S2
• Molecular Mass: 376.49146
• Monoisotopic Mass: 376.11266388
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(CNC(=O)COC)(O)CCC1
• Canonical SMILES: COCC(=O)NCC1(O)CCCN(CC1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H24N2O5S2/c1-12-4-5-14(23-12)24(20,21)17-8-3-6-15(19,7-9-17)11-16-13(18)10-22-2/h4-5,19H,3,6-11H2,1-2H3,(H,16,18)
• InChIKey: XGPXZXKUPGYUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(5-methylthiophen-2-yl)sulfonyl]azepan-4-yl}methyl)-2-methoxyacetamide
• IUPAC Traditional name: N-{[4-hydroxy-1-(5-methylthiophen-2-ylsulfonyl)azepan-4-yl]methyl}-2-methoxyacetamide
• Synonyms: N-({4-hydroxy-1-[(5-methyl-2-thienyl)sulfonyl]-4-azepanyl}methyl)-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22585967
• LogD (pH = 7.4): 0.22585922
• Log P: 0.22585969
• Molar Refractivity: 91.4368 cm^3
• Polarizability: 36.403374 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5