2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase ID: 408484
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C(=O)(Cc1c(NC(=O)NCCSCC)cccc1)N(C)C
• Canonical SMILES: CCSCCNC(=O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-21-10-9-16-15(20)17-13-8-6-5-7-12(13)11-14(19)18(2)3/h5-8H,4,9-11H2,1-3H3,(H2,16,17,20)
• InChIKey: IRZKFYDHKOESGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[2-({[2-(ethylsulfanyl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• Synonyms: 2-{2-[({[2-(ethylthio)ethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4246436
• LogD (pH = 7.4): 1.4246429
• Log P: 1.4246436
• Molar Refractivity: 89.3413 cm^3
• Polarizability: 33.503838 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.25
• LOG S: -2.52
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7