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

• ChemBase ID: 476131
• Molecular Formular: C24H21F3N2O2
• Molecular Mass: 426.4309496
• Monoisotopic Mass: 426.15551258
• SMILES: c12c(c3c(C(F)(F)F)cccc3)cccc2CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H21F3N2O2/c25-24(26,27)21-9-2-1-7-19(21)20-8-3-6-17-13-18(31-23(17)20)15-29-22(30)11-10-16-5-4-12-28-14-16/h1-9,12,14,18H,10-11,13,15H2,(H,29,30)
• InChIKey: SJXLVVHSZFCWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.431491
• LogD (pH = 7.4): 4.5220804
• Log P: 4.5234027
• Molar Refractivity: 111.1705 cm^3
• Polarizability: 43.097694 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.59
• LOG S: -6.69
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6