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

• ChemBase ID: 680661
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-3-17(2)26-15-19(22(28)24-11-10-18-9-8-14-30-18)21(27)20(16-26)23(29)25-12-6-4-5-7-13-25/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,24,28)
• InChIKey: FAXVBZAKCNLLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.350977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4052837
• LogD (pH = 7.4): 3.4052846
• Log P: 3.4052846
• Molar Refractivity: 120.1965 cm^3
• Polarizability: 45.67043 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -5.78