4-benzyl-1-(ethanesulfonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 838685
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C16H24N2O3S/c1-3-15-13-17(22(20,21)4-2)11-10-16(19)18(15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
• InChIKey: OGUZNHJMYQSAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(ethanesulfonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-(ethanesulfonyl)-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(ethylsulfonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2685509
• LogD (pH = 7.4): 1.268551
• Log P: 1.268551
• Molar Refractivity: 86.7187 cm^3
• Polarizability: 34.54229 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.6
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4