N,3-dimethyl-N-[2-(methylsulfanyl)ethyl]-3-phenylbutanamide

• ChemBase ID: 866006
• Molecular Formular: C15H23NOS
• Molecular Mass: 265.41422
• Monoisotopic Mass: 265.15003536
• SMILES: C(=O)(CC(c1ccccc1)(C)C)N(CCSC)C
• Canonical SMILES: CSCCN(C(=O)CC(c1ccccc1)(C)C)C
• InChI: InChI=1S/C15H23NOS/c1-15(2,13-8-6-5-7-9-13)12-14(17)16(3)10-11-18-4/h5-9H,10-12H2,1-4H3
• InChIKey: YGOCOILBPNXEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-[2-(methylsulfanyl)ethyl]-3-phenylbutanamide
• IUPAC Traditional name: N,3-dimethyl-N-[2-(methylsulfanyl)ethyl]-3-phenylbutanamide
• Synonyms: N,3-dimethyl-N-[2-(methylthio)ethyl]-3-phenylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0754075
• LogD (pH = 7.4): 3.0754077
• Log P: 3.0754077
• Molar Refractivity: 79.7318 cm^3
• Polarizability: 31.184237 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.04
• LOG S: -3.73
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6