1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}pent-4-en-1-one

• ChemBase ID: 474428
• Molecular Formular: C16H20FNO2
• Molecular Mass: 277.3339032
• Monoisotopic Mass: 277.14780711
• SMILES: N1(C(=O)CCC=C)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FNO2/c1-2-3-7-16(19)18-8-9-20-15(12-18)11-13-5-4-6-14(17)10-13/h2,4-6,10,15H,1,3,7-9,11-12H2
• InChIKey: GSKKKFASPUBMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}pent-4-en-1-one
• IUPAC Traditional name: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}pent-4-en-1-one
• Synonyms: 2-(3-fluorobenzyl)-4-(4-pentenoyl)morpholine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.333452 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6998518
• LogD (pH = 7.4): 2.6998518
• Log P: 2.699852
• Molar Refractivity: 76.461 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.18