3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 742318
• Molecular Formular: C19H17F3N2O2
• Molecular Mass: 362.3456896
• Monoisotopic Mass: 362.12421245
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H17F3N2O2/c1-10-6-7-14-12(3)16(26-15(14)11(10)2)18(25)24-17(19(20,21)22)13-5-4-8-23-9-13/h4-9,17H,1-3H3,(H,24,25)
• InChIKey: IVEUNYXHLPUMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.127563
• LogD (pH = 7.4): 4.187776
• Log P: 4.188615
• Molar Refractivity: 91.4513 cm^3
• Polarizability: 34.401623 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -6.26
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3