N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 499559
• Molecular Formular: C24H20FN5O3
• Molecular Mass: 445.4457032
• Monoisotopic Mass: 445.15501775
• SMILES: n1c(nn2c1nccc2)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1cc(ccc1F)C(=O)C)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C24H20FN5O3/c1-13-8-16-10-17(12-27-23(32)22-28-24-26-6-3-7-30(24)29-22)33-21(16)19(9-13)18-11-15(14(2)31)4-5-20(18)25/h3-9,11,17H,10,12H2,1-2H3,(H,27,32)
• InChIKey: GBZTXMFKVLIEAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5680635
• LogD (pH = 7.4): 3.5680616
• Log P: 3.5680635
• Molar Refractivity: 131.5695 cm^3
• Polarizability: 45.55574 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.92
• LOG S: -6.56
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5