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

• ChemBase ID: 360438
• Molecular Formular: C24H21F3N2O3
• Molecular Mass: 442.4303496
• Monoisotopic Mass: 442.1504272
• SMILES: C(Oc1cc(c2cc3c(OC(C3)CNC(=O)CCc3cnccc3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-5-1-4-17(12-20)18-7-8-22-19(11-18)13-21(31-22)15-29-23(30)9-6-16-3-2-10-28-14-16/h1-5,7-8,10-12,14,21H,6,9,13,15H2,(H,29,30)
• InChIKey: DVINIKOJFAIIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.205078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.984754
• LogD (pH = 7.4): 5.0753436
• Log P: 5.076666
• Molar Refractivity: 108.2671 cm^3
• Polarizability: 43.81693 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -6.66
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 7