N-[3-(methylsulfanyl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 559093
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C13H23N3OS/c1-10(2)12-14-7-8-16(12)11(3)13(17)15-6-5-9-18-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,15,17)
• InChIKey: JBUMSDQYJIHLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-[3-(methylsulfanyl)propyl]propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[3-(methylthio)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96605545
• LogD (pH = 7.4): 1.7841306
• Log P: 1.916756
• Molar Refractivity: 76.6863 cm^3
• Polarizability: 29.74641 Å^3
• Polar Surface Area: 46.92 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: 0.91
• LOG S: -1.94
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7