N-[2-(2-ethoxyphenoxy)ethyl]-2-(ethylsulfanyl)-N-methylpropanamide

• ChemBase ID: 353702
• Molecular Formular: C16H25NO3S
• Molecular Mass: 311.4396
• Monoisotopic Mass: 311.15551467
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)C(SCC)C
• Canonical SMILES: CCSC(C(=O)N(CCOc1ccccc1OCC)C)C
• InChI: InChI=1S/C16H25NO3S/c1-5-19-14-9-7-8-10-15(14)20-12-11-17(4)16(18)13(3)21-6-2/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: VBBZQJKHSIQIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethoxyphenoxy)ethyl]-2-(ethylsulfanyl)-N-methylpropanamide
• IUPAC Traditional name: N-[2-(2-ethoxyphenoxy)ethyl]-2-(ethylsulfanyl)-N-methylpropanamide
• Synonyms: N-[2-(2-ethoxyphenoxy)ethyl]-2-(ethylthio)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6956189
• LogD (pH = 7.4): 2.6956189
• Log P: 2.6956189
• Molar Refractivity: 87.7952 cm^3
• Polarizability: 34.37074 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -4.5
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9