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

• ChemBase ID: 454429
• Molecular Formular: C22H28ClN3O3S
• Molecular Mass: 449.99402
• Monoisotopic Mass: 449.15399045
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1sc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2ccc(s2)Cl)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H28ClN3O3S/c1-3-15(2)26-13-17(21(28)24-12-16-8-9-19(23)30-16)20(27)18(14-26)22(29)25-10-6-4-5-7-11-25/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,28)
• InChIKey: UXPOJOCKURRHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.886663
• LogD (pH = 7.4): 3.8866637
• Log P: 3.8866642
• Molar Refractivity: 119.2958 cm^3
• Polarizability: 45.79099 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: 2.51
• LOG S: -6.18
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5