N-[3-(2-fluorophenyl)propyl]oxane-2-carboxamide

• ChemBase ID: 692060
• Molecular Formular: C15H20FNO2
• Molecular Mass: 265.3232032
• Monoisotopic Mass: 265.14780711
• SMILES: C(=O)(C1OCCCC1)NCCCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCO1)NCCCc1ccccc1F
• InChI: InChI=1S/C15H20FNO2/c16-13-8-2-1-6-12(13)7-5-10-17-15(18)14-9-3-4-11-19-14/h1-2,6,8,14H,3-5,7,9-11H2,(H,17,18)
• InChIKey: KVSLKKUYLZOBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]oxane-2-carboxamide
• Synonyms: N-[3-(2-fluorophenyl)propyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -2.73
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.6819935
• LogD (pH = 7.4): 2.6819935
• Log P: 2.6819935
• Molar Refractivity: 71.8883 cm^3
• Polarizability: 27.742773 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.59607
• H Acceptors: 2