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

• ChemBase ID: 793271
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2cccs2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-16(2)13-24-14-18(21(27)23-12-17-8-7-11-29-17)20(26)19(15-24)22(28)25-9-5-3-4-6-10-25/h7-8,11,14-16H,3-6,9-10,12-13H2,1-2H3,(H,23,27)
• InChIKey: WXEOHWXNHUHKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0650203
• LogD (pH = 7.4): 3.065021
• Log P: 3.0650213
• Molar Refractivity: 115.3839 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: 1.84
• LOG S: -5.68
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5