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

• ChemBase ID: 575781
• Molecular Formular: C22H22FN3O2S2
• Molecular Mass: 443.5573832
• Monoisotopic Mass: 443.11374718
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)CCCc1sccc1)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C22H22FN3O2S2/c1-29-22-24-8-7-19(26-22)18-12-15(23)10-14-11-16(28-21(14)18)13-25-20(27)6-2-4-17-5-3-9-30-17/h3,5,7-10,12,16H,2,4,6,11,13H2,1H3,(H,25,27)
• InChIKey: RPLUXBQYAMXILK-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)-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-(thiophen-2-yl)butanamide
• Synonyms: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1326275
• LogD (pH = 7.4): 5.1327205
• Log P: 5.132722
• Molar Refractivity: 118.2122 cm^3
• Polarizability: 46.360676 Å^3
• Polar Surface Area: 64.11 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: 4.47
• LOG S: -6.72
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7