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

• ChemBase ID: 479778
• Molecular Formular: C21H33N3O3S
• Molecular Mass: 407.57002
• Monoisotopic Mass: 407.22426293
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCCSC)C(=O)N1CCCCCC1
• Canonical SMILES: CSCCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H33N3O3S/c1-16(2)13-23-14-17(20(26)22-9-8-12-28-3)19(25)18(15-23)21(27)24-10-6-4-5-7-11-24/h14-16H,4-13H2,1-3H3,(H,22,26)
• InChIKey: WIXSOECBSRSDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4359019
• LogD (pH = 7.4): 2.435903
• Log P: 2.435903
• Molar Refractivity: 115.7187 cm^3
• Polarizability: 44.161182 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -5.5
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6