2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 364876
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C16H23N3O2S/c1-3-10-22-14-7-5-4-6-13(14)18-16(21)19-9-8-15(20)17-11-12(19)2/h4-7,12H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: KYACYUVQCFSUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 2-methyl-5-oxo-N-[2-(propylsulfanyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 2-methyl-5-oxo-N-[2-(propylthio)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.416943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1053119
• LogD (pH = 7.4): 2.1053078
• Log P: 2.1053119
• Molar Refractivity: 91.4245 cm^3
• Polarizability: 34.606873 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.97
• LOG S: -2.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4