3-ethyl-N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 708271
• Molecular Formular: C24H23FN4O5S
• Molecular Mass: 498.5266232
• Monoisotopic Mass: 498.13731908
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(onc2CC)C)cccc1)c1cc(F)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C24H23FN4O5S/c1-4-19-22(15(3)34-28-19)23(30)26-13-21-14(2)33-24(27-21)18-10-5-6-11-20(18)29-35(31,32)17-9-7-8-16(25)12-17/h5-12,29H,4,13H2,1-3H3,(H,26,30)
• InChIKey: NITCBVSXDCJOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-ethyl-N-({2-[2-(3-fluorobenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 3-ethyl-N-{[2-(2-{[(3-fluorophenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.006321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0343118
• LogD (pH = 7.4): 2.6130753
• Log P: 3.0461102
• Molar Refractivity: 137.9429 cm^3
• Polarizability: 48.605946 Å^3
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.92
• LOG S: -6.35
• Polar Surface Area: 127.33 Å^2
• Rotatable Bonds: 6