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

• ChemBase ID: 328075
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H29N3O3/c1-17(2)24-22(28)19-15-25(14-18-10-6-5-7-11-18)16-20(21(19)27)23(29)26-12-8-3-4-9-13-26/h5-7,10-11,15-17H,3-4,8-9,12-14H2,1-2H3,(H,24,28)
• InChIKey: NAEOKHYBRHSEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344799
• 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: 43.31829 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: 1.18
• LOG S: -4.61
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4