2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 557105
• Molecular Formular: C16H26N2OS
• Molecular Mass: 294.45544
• Monoisotopic Mass: 294.17658446
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C16H26N2OS/c1-12(2)20-11-10-17-16(19)15(18(4)5)14-8-6-13(3)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,17,19)
• InChIKey: JIZHPWRDKSRGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(propan-2-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[2-(isopropylsulfanyl)ethyl]-2-(4-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[2-(isopropylthio)ethyl]-2-(4-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0171727
• LogD (pH = 7.4): 2.601749
• Log P: 2.8929331
• Molar Refractivity: 88.5824 cm^3
• Polarizability: 34.47256 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: 2.99
• LOG S: -3.9
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7