N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)but-3-enamide

• ChemBase ID: 712352
• Molecular Formular: C17H15F3N2O2
• Molecular Mass: 336.3084096
• Monoisotopic Mass: 336.10856239
• SMILES: C(c1cc(Oc2c(CNC(=O)CC=C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O2/c1-2-5-15(23)22-11-12-6-4-9-21-16(12)24-14-8-3-7-13(10-14)17(18,19)20/h2-4,6-10H,1,5,11H2,(H,22,23)
• InChIKey: UOCGOZYHBNAICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)but-3-enamide
• IUPAC Traditional name: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)but-3-enamide
• Synonyms: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)but-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5138328
• LogD (pH = 7.4): 3.513897
• Log P: 3.5138981
• Molar Refractivity: 83.6183 cm^3
• Polarizability: 30.995531 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6