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

• ChemBase ID: 542866
• Molecular Formular: C21H16F3NO3
• Molecular Mass: 387.3518496
• Monoisotopic Mass: 387.10822804
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)c1cocc1
• Canonical SMILES: O=C(c1ccoc1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H16F3NO3/c22-21(23,24)18-7-2-1-5-16(18)17-6-3-4-13-10-15(28-19(13)17)11-25-20(26)14-8-9-27-12-14/h1-9,12,15H,10-11H2,(H,25,26)
• InChIKey: MPFJTGYTJGBYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.456587
• LogD (pH = 7.4): 4.456587
• Log P: 4.456587
• Molar Refractivity: 97.1884 cm^3
• Polarizability: 37.03863 Å^3
• Polar Surface Area: 51.47 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: 4.9
• LOG S: -6.32
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4