3-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase ID: 817258
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1(C(=O)CCN(CC1CC)Cc1cc(C#N)ccc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C22H25N3O/c1-2-21-17-24(15-20-10-6-9-19(13-20)14-23)12-11-22(26)25(21)16-18-7-4-3-5-8-18/h3-10,13,21H,2,11-12,15-17H2,1H3
• InChIKey: OZNWIZAJNDMVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
• Synonyms: 3-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4298786
• LogD (pH = 7.4): 3.1372645
• Log P: 3.6181898
• Molar Refractivity: 104.3083 cm^3
• Polarizability: 40.348972 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.83
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 5