2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine

• ChemBase ID: 549808
• Molecular Formular: C19H20FNO2S
• Molecular Mass: 345.4310032
• Monoisotopic Mass: 345.11987811
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H20FNO2S/c1-24-18-8-3-2-7-17(18)19(22)21-9-10-23-16(13-21)12-14-5-4-6-15(20)11-14/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: HTSWDCMIXMPWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-[2-(methylsulfanyl)benzoyl]morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-[2-(methylthio)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8965583
• LogD (pH = 7.4): 3.8965583
• Log P: 3.8965583
• Molar Refractivity: 96.0174 cm^3
• Polarizability: 36.469757 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.66
• LOG S: -4.75
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3