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

• ChemBase ID: 330166
• Molecular Formular: C21H15ClF3N3O2S
• Molecular Mass: 465.8759096
• Monoisotopic Mass: 465.05256008
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)c(cc(c(c1)F)F)F
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C21H15ClF3N3O2S/c1-31-21-26-3-2-18(28-21)10-4-11-5-12(30-19(11)14(22)6-10)9-27-20(29)13-7-16(24)17(25)8-15(13)23/h2-4,6-8,12H,5,9H2,1H3,(H,27,29)
• InChIKey: PWVHOXCMIHECDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2396135
• LogD (pH = 7.4): 5.2399783
• Log P: 5.2399864
• Molar Refractivity: 113.1525 cm^3
• Polarizability: 43.31579 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -8.32
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4