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

• ChemBase ID: 347690
• Molecular Formular: C18H25F3N2O
• Molecular Mass: 342.3991096
• Monoisotopic Mass: 342.19189809
• SMILES: N1(C(=O)CCN(CC1CC)CCCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCCC(F)(F)F)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C18H25F3N2O/c1-2-16-14-22(11-6-10-18(19,20)21)12-9-17(24)23(16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: FEPDDOZZSABGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.044262
• LogD (pH = 7.4): 2.8125167
• Log P: 3.5516813
• Molar Refractivity: 88.631 cm^3
• Polarizability: 33.59907 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -4.75
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7