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

• ChemBase ID: 573548
• Molecular Formular: C25H32ClN3O3
• Molecular Mass: 457.99288
• Monoisotopic Mass: 457.21321958
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1cc(Cl)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H32ClN3O3/c1-3-18(2)29-16-21(24(31)27-12-11-19-9-8-10-20(26)15-19)23(30)22(17-29)25(32)28-13-6-4-5-7-14-28/h8-10,15-18H,3-7,11-14H2,1-2H3,(H,27,31)
• InChIKey: LGSOKNUCVHOFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[2-(3-chlorophenyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-[2-(3-chlorophenyl)ethyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-[2-(3-chlorophenyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.096447
• LogD (pH = 7.4): 4.096448
• Log P: 4.096448
• Molar Refractivity: 128.001 cm^3
• Polarizability: 48.875313 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -6.61
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6