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

• ChemBase ID: 428242
• Molecular Formular: C20H18F3NO2
• Molecular Mass: 361.3576296
• Monoisotopic Mass: 361.12896348
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CC=C
• Canonical SMILES: C=CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3NO2/c1-2-6-18(25)24-12-14-11-13-7-5-9-16(19(13)26-14)15-8-3-4-10-17(15)20(21,22)23/h2-5,7-10,14H,1,6,11-12H2,(H,24,25)
• InChIKey: FFWNKDRNNVBZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.01335 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.109141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.303283
• LogD (pH = 7.4): 4.303283
• Log P: 4.303283
• Molar Refractivity: 93.2765 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 4.77
• LOG S: -5.71