4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase ID: 338921
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: c1(c(CNC(=O)CCCNC(=O)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CCCNC(=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-13(23)20-10-5-9-17(24)22-12-14-6-4-11-21-18(14)25-16-8-3-2-7-15(16)19/h2-4,6-8,11H,5,9-10,12H2,1H3,(H,20,23)(H,22,24)
• InChIKey: PQKHRTSFDFHCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC Traditional name: 4-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide
• Synonyms: 4-(acetylamino)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3579711
• LogD (pH = 7.4): 1.3580251
• Log P: 1.3580258
• Molar Refractivity: 90.8469 cm^3
• Polarizability: 34.768375 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -3.18
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8