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

• ChemBase ID: 613887
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-3-16(2)25-14-18(21(27)23-13-17-9-8-12-29-17)20(26)19(15-25)22(28)24-10-6-4-5-7-11-24/h8-9,12,14-16H,3-7,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: OSQACTFFXPEEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1277075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1166224
• LogD (pH = 7.4): 3.1166234
• Log P: 3.1166234
• Molar Refractivity: 115.3311 cm^3
• Polarizability: 43.833115 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: 1.75
• LOG S: -5.36
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5