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

• ChemBase ID: 749302
• Molecular Formular: C21H20F3NO3
• Molecular Mass: 391.3836096
• Monoisotopic Mass: 391.13952817
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-8-2-1-6-15(17)16-7-3-5-13-11-14(28-19(13)16)12-25-20(26)18-9-4-10-27-18/h1-3,5-8,14,18H,4,9-12H2,(H,25,26)
• InChIKey: RDFQBMHQPBJVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.72703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.905799
• LogD (pH = 7.4): 3.9057972
• Log P: 3.905799
• Molar Refractivity: 97.7442 cm^3
• Polarizability: 38.10855 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -4.95
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4