N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide

• ChemBase ID: 570783
• Molecular Formular: C17H16F2N2O2
• Molecular Mass: 318.3179464
• Monoisotopic Mass: 318.1179842
• SMILES: c1(c(CNC(=O)C=C(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H16F2N2O2/c1-11(2)8-16(22)21-10-12-4-3-7-20-17(12)23-13-5-6-14(18)15(19)9-13/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: MZWRNZSPNMLSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.669653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4665608
• LogD (pH = 7.4): 3.4666252
• Log P: 3.4666264
• Molar Refractivity: 83.4086 cm^3
• Polarizability: 31.143303 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.95
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5