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

• ChemBase ID: 497640
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)CC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C23H28N2O2/c1-3-18-10-12-20(13-11-18)23(27)24-15-14-22(26)25(21(4-2)17-24)16-19-8-6-5-7-9-19/h5-13,21H,3-4,14-17H2,1-2H3
• InChIKey: NVXXQTMHLRBYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.076679
• LogD (pH = 7.4): 4.076679
• Log P: 4.076679
• Molar Refractivity: 108.558 cm^3
• Polarizability: 41.5746 Å^3
• Polar Surface Area: 40.62 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: 3.45
• LOG S: -4.8
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5