4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 787275
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)CCN(C(=O)c2c[nH]c(=O)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H23N3O3/c1-2-17-14-22(20(26)16-8-9-18(24)21-12-16)11-10-19(25)23(17)13-15-6-4-3-5-7-15/h3-9,12,17H,2,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: WULKBXUGLKCUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(6-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9397722
• LogD (pH = 7.4): 0.93952644
• Log P: 0.9397764
• Molar Refractivity: 99.6461 cm^3
• Polarizability: 37.799137 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -2.25
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4