4-benzyl-3-ethyl-1-[3-(pyridin-3-yl)propanoyl]-1,4-diazepan-5-one

• ChemBase ID: 326133
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)CCN(C(=O)CCc2cnccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-2-20-17-24(21(26)11-10-18-9-6-13-23-15-18)14-12-22(27)25(20)16-19-7-4-3-5-8-19/h3-9,13,15,20H,2,10-12,14,16-17H2,1H3
• InChIKey: ZCGLXJLQOFXBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[3-(pyridin-3-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[3-(pyridin-3-yl)propanoyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(3-pyridin-3-ylpropanoyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2338393
• LogD (pH = 7.4): 2.3244288
• Log P: 2.325751
• Molar Refractivity: 105.4113 cm^3
• Polarizability: 40.965443 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.68
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6