2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase ID: 351112
• Molecular Formular: C20H14F3N3O2
• Molecular Mass: 385.3392696
• Monoisotopic Mass: 385.10381136
• SMILES: c1(C(=O)NCC2Oc3c(c4ncccn4)cccc3C2)c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(c1cc(F)c(cc1F)F)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C20H14F3N3O2/c21-15-9-17(23)16(22)8-14(15)20(27)26-10-12-7-11-3-1-4-13(18(11)28-12)19-24-5-2-6-25-19/h1-6,8-9,12H,7,10H2,(H,26,27)
• InChIKey: YBUBWWOROVLPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC Traditional name: 2,4,5-trifluoro-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• Synonyms: 2,4,5-trifluoro-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5434608
• LogD (pH = 7.4): 3.5434716
• Log P: 3.543475
• Molar Refractivity: 106.2897 cm^3
• Polarizability: 35.82768 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -5.82
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4