1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 624042
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CCN(C(=O)C(=O)c2cnccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-2-18-15-23(21(27)20(26)17-9-6-11-22-13-17)12-10-19(25)24(18)14-16-7-4-3-5-8-16/h3-9,11,13,18H,2,10,12,14-15H2,1H3
• InChIKey: ILRXVLXRVCNRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 4-benzyl-3-ethyl-1-[oxo(pyridin-3-yl)acetyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7572821
• LogD (pH = 7.4): 1.7606328
• Log P: 1.7606757
• Molar Refractivity: 101.7004 cm^3
• Polarizability: 39.178383 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.98
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 5