N-[(4-fluorophenyl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 786844
• Molecular Formular: C16H22FNO2S
• Molecular Mass: 311.4147832
• Monoisotopic Mass: 311.13552817
• SMILES: N(C(=O)CCSC)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: CSCCC(=O)N(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C16H22FNO2S/c1-21-10-8-16(19)18(12-15-3-2-9-20-15)11-13-4-6-14(17)7-5-13/h4-7,15H,2-3,8-12H2,1H3
• InChIKey: UUFGLLPAYLOJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(methylsulfanyl)-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-(4-fluorobenzyl)-3-(methylthio)-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.760971
• LogD (pH = 7.4): 2.760971
• Log P: 2.760971
• Molar Refractivity: 84.4242 cm^3
• Polarizability: 32.641212 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.16
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7