N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide

• ChemBase ID: 761185
• Molecular Formular: C21H19FN2O2
• Molecular Mass: 350.3861632
• Monoisotopic Mass: 350.14305608
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(c1ccccc1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C21H19FN2O2/c1-15(16-8-3-2-4-9-16)20(25)24-14-17-10-7-13-23-21(17)26-19-12-6-5-11-18(19)22/h2-13,15H,14H2,1H3,(H,24,25)
• InChIKey: XZOXZZJNFNCGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3149066
• LogD (pH = 7.4): 4.3149605
• Log P: 4.314961
• Molar Refractivity: 97.8854 cm^3
• Polarizability: 37.572807 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.22
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6