2-cyclopropyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 561370
• Molecular Formular: C18H17F3N2O2
• Molecular Mass: 350.3349896
• Monoisotopic Mass: 350.12421245
• SMILES: C(c1cc(Oc2c(CNC(=O)CC3CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)14-4-1-5-15(10-14)25-17-13(3-2-8-22-17)11-23-16(24)9-12-6-7-12/h1-5,8,10,12H,6-7,9,11H2,(H,23,24)
• InChIKey: OCOWKESAWTXIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.641114
• LogD (pH = 7.4): 3.6411781
• Log P: 3.6411793
• Molar Refractivity: 86.3206 cm^3
• Polarizability: 32.362827 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: 3.41
• LOG S: -5.3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6