N-[3-(cyclohexylsulfanyl)propyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase ID: 674388
• Molecular Formular: C19H29FN2OS
• Molecular Mass: 352.5097632
• Monoisotopic Mass: 352.19846278
• SMILES: c1(C(C(=O)NCCCSC2CCCCC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCCSC1CCCCC1)C
• InChI: InChI=1S/C19H29FN2OS/c1-22(2)18(16-11-6-7-12-17(16)20)19(23)21-13-8-14-24-15-9-4-3-5-10-15/h6-7,11-12,15,18H,3-5,8-10,13-14H2,1-2H3,(H,21,23)
• InChIKey: DLONTGPPONDWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9541557
• LogD (pH = 7.4): 3.735082
• Log P: 3.7639685
• Molar Refractivity: 100.3158 cm^3
• Polarizability: 38.980843 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.05
• LOG S: -5.23
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8