N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(morpholin-3-yl)acetamide

• ChemBase ID: 580387
• Molecular Formular: C16H23FN2O2S
• Molecular Mass: 326.4294232
• Monoisotopic Mass: 326.14642721
• SMILES: C(=O)(CC1NCCOC1)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCCSCc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2S/c17-15-5-2-1-4-13(15)12-22-9-3-6-19-16(20)10-14-11-21-8-7-18-14/h1-2,4-5,14,18H,3,6-12H2,(H,19,20)
• InChIKey: DQGUEYGTWSLQFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-(morpholin-3-yl)acetamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.138929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7371896
• LogD (pH = 7.4): 0.9793781
• Log P: 1.551751
• Molar Refractivity: 87.6565 cm^3
• Polarizability: 34.173443 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -2.02
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8