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

• ChemBase ID: 460997
• Molecular Formular: C21H18F3N3O2
• Molecular Mass: 401.3817296
• Monoisotopic Mass: 401.13511149
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)Cn1nccc1
• Canonical SMILES: O=C(Cn1cccn1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2/c22-21(23,24)18-8-2-1-6-16(18)17-7-3-5-14-11-15(29-20(14)17)12-25-19(28)13-27-10-4-9-26-27/h1-10,15H,11-13H2,(H,25,28)
• InChIKey: GSEGBYYWEAEOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.655411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5644894
• LogD (pH = 7.4): 3.5646
• Log P: 3.5646017
• Molar Refractivity: 112.4068 cm^3
• Polarizability: 39.016396 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -6.01
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5