5-(azepane-1-carbonyl)-N-benzyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 316026
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCCC1)C(C)C)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-17(2)26-15-19(22(28)24-14-18-10-6-5-7-11-18)21(27)20(16-26)23(29)25-12-8-3-4-9-13-25/h5-7,10-11,15-17H,3-4,8-9,12-14H2,1-2H3,(H,24,28)
• InChIKey: HLXFRXMKDAJLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-benzyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-benzyl-1-isopropyl-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-N-benzyl-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6812186
• LogD (pH = 7.4): 2.6812196
• Log P: 2.6812196
• Molar Refractivity: 113.9172 cm^3
• Polarizability: 43.318363 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -5.39
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4