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

• ChemBase ID: 746524
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H27N3O3/c1-2-12-24-22(28)19-16-25(15-18-10-6-5-7-11-18)17-20(21(19)27)23(29)26-13-8-3-4-9-14-26/h2,5-7,10-11,16-17H,1,3-4,8-9,12-15H2,(H,24,28)
• InChIKey: RFFMZCSMDMXIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-benzyl-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-benzyl-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• Synonyms: N-allyl-5-(1-azepanylcarbonyl)-1-benzyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6390855
• LogD (pH = 7.4): 2.6390865
• Log P: 2.6390865
• Molar Refractivity: 113.9125 cm^3
• Polarizability: 43.07619 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -4.6
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6