N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 701890
• Molecular Formular: C19H17FN4O3S
• Molecular Mass: 400.4266832
• Monoisotopic Mass: 400.10053964
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1C(=O)OCC1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O3S/c1-28-11-16(25)21-18-17-14(23-9-10-27-19(23)26)3-2-4-15(17)24(22-18)13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3,(H,21,22,25)
• InChIKey: XYGWKBJETPTAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.176812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2159278
• LogD (pH = 7.4): 3.2158604
• Log P: 3.2159293
• Molar Refractivity: 106.254 cm^3
• Polarizability: 41.05219 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.86
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5