4-benzyl-1-(2,2-difluoroethyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 708885
• Molecular Formular: C16H22F2N2O
• Molecular Mass: 296.3554864
• Monoisotopic Mass: 296.17001977
• SMILES: N1(C(=O)CCN(CC1CC)CC(F)F)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC(F)F
• InChI: InChI=1S/C16H22F2N2O/c1-2-14-11-19(12-15(17)18)9-8-16(21)20(14)10-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
• InChIKey: WQDVSSVYJZVFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(2,2-difluoroethyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-(2,2-difluoroethyl)-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-(2,2-difluoroethyl)-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.290285
• LogD (pH = 7.4): 2.5004945
• Log P: 2.5039563
• Molar Refractivity: 78.5345 cm^3
• Polarizability: 30.159151 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -3.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5