3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(oxolan-3-yl)propyl]propanamide

• ChemBase ID: 649144
• Molecular Formular: C17H24FNO2S
• Molecular Mass: 325.4413632
• Monoisotopic Mass: 325.15117823
• SMILES: C(=O)(CCSCc1ccc(F)cc1)NCCCC1COCC1
• Canonical SMILES: O=C(CCSCc1ccc(cc1)F)NCCCC1COCC1
• InChI: InChI=1S/C17H24FNO2S/c18-16-5-3-15(4-6-16)13-22-11-8-17(20)19-9-1-2-14-7-10-21-12-14/h3-6,14H,1-2,7-13H2,(H,19,20)
• InChIKey: SSUOTEXREATEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(oxolan-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[3-(oxolan-3-yl)propyl]propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-[3-(tetrahydrofuran-3-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8812835
• LogD (pH = 7.4): 2.8812835
• Log P: 2.8812835
• Molar Refractivity: 89.2165 cm^3
• Polarizability: 34.48104 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -4.05
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9