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

• ChemBase ID: 663459
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1nc2c(s1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2nc3c(s2)cccc3)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H30N4O3S/c1-17(2)14-28-15-18(23(30)19(16-28)25(32)29-11-7-3-4-8-12-29)24(31)26-13-22-27-20-9-5-6-10-21(20)33-22/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,26,31)
• InChIKey: GUNBTSJHGLLAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.36548
• LogD (pH = 7.4): 3.365531
• Log P: 3.3655322
• Molar Refractivity: 128.8917 cm^3
• Polarizability: 50.45836 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -5.98
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5