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

• ChemBase ID: 575121
• Molecular Formular: C23H18FN3O3S
• Molecular Mass: 435.4707232
• Monoisotopic Mass: 435.10529067
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)c1oc2c(c1)cccc2)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H18FN3O3S/c1-31-23-25-7-6-18(27-23)17-11-15(24)8-14-9-16(29-21(14)17)12-26-22(28)20-10-13-4-2-3-5-19(13)30-20/h2-8,10-11,16H,9,12H2,1H3,(H,26,28)
• InChIKey: FHKNEBQKJYXVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.429568
• LogD (pH = 7.4): 4.4296613
• Log P: 4.429662
• Molar Refractivity: 116.6335 cm^3
• Polarizability: 46.342175 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -6.21
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4