5-(azepane-1-carbonyl)-N-[(3-chlorophenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 336962
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H30ClN3O3/c1-17(2)14-27-15-20(23(30)26-13-18-8-7-9-19(25)12-18)22(29)21(16-27)24(31)28-10-5-3-4-6-11-28/h7-9,12,15-17H,3-6,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: USLRMPXOTUREQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7561836
• LogD (pH = 7.4): 3.7561846
• Log P: 3.7561846
• Molar Refractivity: 123.2988 cm^3
• Polarizability: 47.035477 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: 2.91
• LOG S: -6.45
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5