N-[1-(ethanesulfonyl)azepan-3-yl]-5-oxo-5-phenylpentanamide

• ChemBase ID: 713537
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N1CC(NC(=O)CCCC(=O)c2ccccc2)CCCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCCC(C1)NC(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c1-2-26(24,25)21-14-7-6-11-17(15-21)20-19(23)13-8-12-18(22)16-9-4-3-5-10-16/h3-5,9-10,17H,2,6-8,11-15H2,1H3,(H,20,23)
• InChIKey: WKYGHCNCNHEIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(ethanesulfonyl)azepan-3-yl]-5-oxo-5-phenylpentanamide
• IUPAC Traditional name: N-[1-(ethanesulfonyl)azepan-3-yl]-5-oxo-5-phenylpentanamide
• Synonyms: N-[1-(ethylsulfonyl)azepan-3-yl]-5-oxo-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3767662
• LogD (pH = 7.4): 1.3767662
• Log P: 1.3767662
• Molar Refractivity: 101.2499 cm^3
• Polarizability: 40.133156 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7