3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(2-hydroxyethoxy)ethyl]propanamide

• ChemBase ID: 566363
• Molecular Formular: C14H20FNO3S
• Molecular Mass: 301.3769032
• Monoisotopic Mass: 301.11479273
• SMILES: C(=O)(CCSCc1ccc(F)cc1)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C14H20FNO3S/c15-13-3-1-12(2-4-13)11-20-10-5-14(18)16-6-8-19-9-7-17/h1-4,17H,5-11H2,(H,16,18)
• InChIKey: UYAVREYKCIZWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-[2-(2-hydroxyethoxy)ethyl]propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-[2-(2-hydroxyethoxy)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2778506
• LogD (pH = 7.4): 1.2778506
• Log P: 1.2778506
• Molar Refractivity: 78.6578 cm^3
• Polarizability: 30.347155 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.9
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10