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

• ChemBase ID: 725071
• Molecular Formular: C25H32ClN3O3
• Molecular Mass: 457.99288
• Monoisotopic Mass: 457.21321958
• SMILES: c1(c(=O)c(C(=O)NC(c2c(Cl)cccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccccc2Cl)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32ClN3O3/c1-17(2)14-28-15-20(24(31)27-18(3)19-10-6-7-11-22(19)26)23(30)21(16-28)25(32)29-12-8-4-5-9-13-29/h6-7,10-11,15-18H,4-5,8-9,12-14H2,1-3H3,(H,27,31)
• InChIKey: CQJIETHVAUCCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1727586
• LogD (pH = 7.4): 4.172759
• Log P: 4.1727595
• Molar Refractivity: 127.7176 cm^3
• Polarizability: 48.87743 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: 3.22
• LOG S: -6.22
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5