2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

• ChemBase ID: 765396
• Molecular Formular: C21H20F3NO2
• Molecular Mass: 375.3842096
• Monoisotopic Mass: 375.14461355
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO2/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-14-11-15(27-20(14)17)12-25-19(26)10-13-8-9-13/h1-7,13,15H,8-12H2,(H,25,26)
• InChIKey: BYAUGWKCERXUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide
• Synonyms: 2-cyclopropyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4305644
• LogD (pH = 7.4): 4.4305644
• Log P: 4.4305644
• Molar Refractivity: 95.9788 cm^3
• Polarizability: 37.376724 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.97
• LOG S: -6.23
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5