N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 708586
• Molecular Formular: C15H20FNO3
• Molecular Mass: 281.3226032
• Monoisotopic Mass: 281.14272173
• SMILES: C(=O)(N[C@@H]1[C@H](COC1)OCC)Cc1c(ccc(c1)F)C
• Canonical SMILES: Cc1ccc(cc1CC(=O)N[C@H]1COC[C@@H]1OCC)F
• InChI: InChI=1S/C15H20FNO3/c1-3-20-14-9-19-8-13(14)17-15(18)7-11-6-12(16)5-4-10(11)2/h4-6,13-14H,3,7-9H2,1-2H3,(H,17,18)/t13-,14-/m0/s1
• InChIKey: GNJHRHAKEUCISG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2-(5-fluoro-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.894717
• LogD (pH = 7.4): 1.8947147
• Log P: 1.894717
• Molar Refractivity: 73.5491 cm^3
• Polarizability: 28.391527 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.12
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5