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

• ChemBase ID: 370779
• Molecular Formular: C21H16ClF2N3O2S
• Molecular Mass: 447.8854464
• Monoisotopic Mass: 447.06198189
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)c(c(F)ccc1)F
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C21H16ClF2N3O2S/c1-30-21-25-6-5-17(27-21)11-7-12-8-13(29-19(12)15(22)9-11)10-26-20(28)14-3-2-4-16(23)18(14)24/h2-7,9,13H,8,10H2,1H3,(H,26,28)
• InChIKey: UKWNUZLGXZZEJB-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)-2,3-difluorobenzamide
• IUPAC Traditional name: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-difluorobenzamide
• Synonyms: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.66922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0969114
• LogD (pH = 7.4): 5.0972776
• Log P: 5.0972843
• Molar Refractivity: 112.9361 cm^3
• Polarizability: 43.567177 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: 4.73
• LOG S: -7.93
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4