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Home> Hot Product Listed T   > T6858781
37905-07-0 structure

T6858781

CAS No.:37905-07-0
Molecular Weight:314.425
Molecular Formula:C17H24F3N3O2 (isomer)
Names and Identifiers
Synonyms

[5-(thiophen-3-yl)-1,2,4-oxadiazol-3-yl]methyl 3-[(ethoxycarbonyl)amino]benzoate MCULE-9547372405 MOLPORT-009-254-740 Z298181396 ZINC39559227

Inchi
InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1
InChkey
OYXDHOVYZKWSRM-PHJMNMFVSA-N
Canonical Smiles
CC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C
Isomers Smiles
CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C
Properties
Refractive Index
1.579
Computational chemical data
  • Molecular Weight:314.425g/mol
  • Molecular Formula:C17H24F3N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:314.188
  • Monoisotopic Mass:314.188
  • Complexity:685
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.8A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAEgAAAQAAAAAwYIAABAAAAEDAAAAAGgAAAAAAD1SggAICCAAABACI AiDSCAAACAAgIAAACAEAAEgIBAIAIAACEAAFwAAIoQPAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAA AA==
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