5-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 439129
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(c(=O)c(C(=O)NC2Cc3c(C2)cccc3)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2Cc3c(C2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H33N3O3/c1-18(2)15-28-16-22(25(31)27-21-13-19-9-5-6-10-20(19)14-21)24(30)23(17-28)26(32)29-11-7-3-4-8-12-29/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,27,31)
• InChIKey: AGEUTPVMOVCDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5404556
• LogD (pH = 7.4): 3.5404565
• Log P: 3.5404565
• Molar Refractivity: 126.2288 cm^3
• Polarizability: 48.112686 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: 2.21
• LOG S: -6.41
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4