2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase ID: 519076
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: c1(C(C(=O)NCCSCC)N(C)C)cc(ccc1)C
• Canonical SMILES: CCSCCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C15H24N2OS/c1-5-19-10-9-16-15(18)14(17(3)4)13-8-6-7-12(2)11-13/h6-8,11,14H,5,9-10H2,1-4H3,(H,16,18)
• InChIKey: VBFRKWJDBXLXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[2-(ethylsulfanyl)ethyl]-2-(3-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[2-(ethylthio)ethyl]-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.796327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7235172
• LogD (pH = 7.4): 2.2985377
• Log P: 2.580136
• Molar Refractivity: 84.1144 cm^3
• Polarizability: 32.626797 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -3.5
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7