(3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide

• ChemBase ID: 545729
• Molecular Formular: C17H22FNO2
• Molecular Mass: 291.3604832
• Monoisotopic Mass: 291.16345717
• SMILES: N(C(=O)C/C=C/C)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: C/C=C/CC(=O)N(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C17H22FNO2/c1-2-3-6-17(20)19(13-16-5-4-11-21-16)12-14-7-9-15(18)10-8-14/h2-3,7-10,16H,4-6,11-13H2,1H3/b3-2+
• InChIKey: CTKWGWLIYPRXFB-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide
• IUPAC Traditional name: (3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide
• Synonyms: (3E)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pent-3-enamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9305792
• LogD (pH = 7.4): 2.9305794
• Log P: 2.9305794
• Molar Refractivity: 82.2885 cm^3
• Polarizability: 31.169195 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.16
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6