N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 537796
• Molecular Formular: C20H18F3NO3
• Molecular Mass: 377.3570296
• Monoisotopic Mass: 377.1238781
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)C3CC3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CC1)NCC1Oc2c(C1)cc(cc2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H18F3NO3/c21-20(22,23)27-16-3-1-2-13(9-16)14-6-7-18-15(8-14)10-17(26-18)11-24-19(25)12-4-5-12/h1-3,6-9,12,17H,4-5,10-11H2,(H,24,25)
• InChIKey: WGYXJASBIZXDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.795226
• LogD (pH = 7.4): 4.795226
• Log P: 4.795226
• Molar Refractivity: 88.5003 cm^3
• Polarizability: 36.275894 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -5.76
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5