N-[2-(propylsulfanyl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 555467
• Molecular Formular: C17H21N3OS2
• Molecular Mass: 347.49814
• Monoisotopic Mass: 347.11260431
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H21N3OS2/c1-2-11-22-15-8-4-3-6-13(15)19-17(21)20-10-5-7-14(20)16-18-9-12-23-16/h3-4,6,8-9,12,14H,2,5,7,10-11H2,1H3,(H,19,21)
• InChIKey: DQGOXPNGQUKDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propylsulfanyl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-(propylsulfanyl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[2-(propylthio)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8025537
• LogD (pH = 7.4): 3.8027122
• Log P: 3.8027184
• Molar Refractivity: 97.9061 cm^3
• Polarizability: 37.082695 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -4.41
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5