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

• ChemBase ID: 696939
• Molecular Formular: C21H20F3NO2
• Molecular Mass: 375.3842096
• Monoisotopic Mass: 375.14461355
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO2/c22-21(23,24)18-10-2-1-8-16(18)17-9-4-7-14-11-15(27-19(14)17)12-25-20(26)13-5-3-6-13/h1-2,4,7-10,13,15H,3,5-6,11-12H2,(H,25,26)
• InChIKey: BXNRSYNQKVTMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6865315
• LogD (pH = 7.4): 4.6865315
• Log P: 4.6865315
• Molar Refractivity: 96.0047 cm^3
• Polarizability: 37.376724 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.91
• LOG S: -6.08
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4