N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 748393
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: n1(c(=O)cccc1)CC(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCCSC1CCCCC1
• InChI: InChI=1S/C16H24N2O2S/c19-15(13-18-11-5-4-9-16(18)20)17-10-6-12-21-14-7-2-1-3-8-14/h4-5,9,11,14H,1-3,6-8,10,12-13H2,(H,17,19)
• InChIKey: BXNDVRPXHCWVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7352057
• LogD (pH = 7.4): 1.7352057
• Log P: 1.7352057
• Molar Refractivity: 88.6954 cm^3
• Polarizability: 33.738796 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.71
• LOG S: -2.91
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 7