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

• ChemBase ID: 423188
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-17(2)14-25-15-19(22(28)24-10-9-18-8-7-13-30-18)21(27)20(16-25)23(29)26-11-5-3-4-6-12-26/h7-8,13,15-17H,3-6,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: CQWJPQDAISIGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3536813
• LogD (pH = 7.4): 3.3536823
• Log P: 3.3536825
• Molar Refractivity: 120.2493 cm^3
• Polarizability: 45.67043 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: 1.97
• LOG S: -6.08
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6