N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide

• ChemBase ID: 521469
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: C(=O)(NCc1cc(c(cc1)F)C)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H18FNO2/c1-10-8-11(5-6-12(10)15)9-16-14(17)13-4-2-3-7-18-13/h5-6,8,13H,2-4,7,9H2,1H3,(H,16,17)
• InChIKey: BKWMBJUSBBBKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[(4-fluoro-3-methylphenyl)methyl]oxane-2-carboxamide
• Synonyms: N-(4-fluoro-3-methylbenzyl)tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.565759
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4621851
• LogD (pH = 7.4): 2.462185
• Log P: 2.4621851
• Molar Refractivity: 67.5735 cm^3
• Polarizability: 25.833124 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.55
• LOG S: -2.36
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3