3-(3-fluoropyridin-4-yl)-4-methoxy-N-methylbenzamide

• ChemBase ID: 362458
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1c(F)cncc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1ccncc1F)OC
• InChI: InChI=1S/C14H13FN2O2/c1-16-14(18)9-3-4-13(19-2)11(7-9)10-5-6-17-8-12(10)15/h3-8H,1-2H3,(H,16,18)
• InChIKey: NGPSXBFJEIXATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoropyridin-4-yl)-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-(3-fluoropyridin-4-yl)-4-methoxy-N-methylbenzamide
• Synonyms: 3-(3-fluoropyridin-4-yl)-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4613764
• LogD (pH = 7.4): 1.462136
• Log P: 1.4621458
• Molar Refractivity: 69.692 cm^3
• Polarizability: 27.227257 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.5
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3