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

• ChemBase ID: 821771
• Molecular Formular: C15H23FN2OS
• Molecular Mass: 298.4193232
• Monoisotopic Mass: 298.15151259
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCSC(C)C
• Canonical SMILES: CC(SCCNC(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C15H23FN2OS/c1-11(2)20-10-9-17-15(19)14(18(3)4)12-5-7-13(16)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H,17,19)
• InChIKey: OMIRMFJUYRAMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8690815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9988886
• LogD (pH = 7.4): 2.3724918
• Log P: 2.5222137
• Molar Refractivity: 83.7576 cm^3
• Polarizability: 32.346634 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: 2.58
• LOG S: -3.58
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7