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

• ChemBase ID: 826727
• Molecular Formular: C22H35N3O4
• Molecular Mass: 405.531
• Monoisotopic Mass: 405.26275662
• SMILES: c1(c(=O)c(C(=O)NC(COC)CC)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: COCC(NC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1)CC
• InChI: InChI=1S/C22H35N3O4/c1-5-17(15-29-4)23-21(27)18-13-24(12-16(2)3)14-19(20(18)26)22(28)25-10-8-6-7-9-11-25/h13-14,16-17H,5-12,15H2,1-4H3,(H,23,27)
• InChIKey: CCGFRBHYSVKOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.325865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3197875
• LogD (pH = 7.4): 2.3197885
• Log P: 2.3197887
• Molar Refractivity: 113.8677 cm^3
• Polarizability: 43.643856 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -3.94
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5