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Oprea1_191038,Oprea1_811766,ASN 04374676, N-[4-[2-[[5-[[(4-chloropheny

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摘 要:Oprea1_191038,Oprea1_811766,ASN 04374676, N-[4-[2-[[5-[[(4-chlorophenyl)amino]methyl]-1,3,,4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide,Canonical SMILES: CC(=O)NC1=C(C=C(C=C1)C(=O)CSC2=NN=C(O2)CNC3=CC=C(C=C3)Cl)OC,InChI: InChI=1/C20H19
[Synonyms]
Oprea1_191038
Oprea1_811766
ASN 04374676

[Structure]
Oprea1_191038,Oprea1_811766,ASN 04374676, N-[4-[2-[[5-[[(4-chloropheny

[ Properties Computed from Structure]
Molecular Weight446.90726 [g/mol]
Molecular FormulaC20H19ClN4O4S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count9
Exact Mass446.081554
MonoIsotopic Mass446.081554
Topological Polar Surface Area106
Heavy Atom Count30
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[2-[[5-[[(4-chlorophenyl)amino]methyl]-1,3,
4-oxadiazol-2-yl]sulfanyl]acetyl]-2-methoxyphenyl]acetamide
Canonical SMILES: CC(=O)NC1=C(C=C(C=C1)C(=O)CSC2=NN=C(O2)CNC3=CC=C(C=C3)Cl)OC
InChI: InChI=1/C20H19ClN4O4S/c1-12(26)23-16-8-3-13(9-18(16)28-2)17(27)11-30-20-
25-24-19(29-20)10-22-15-6-4-14(21)5-7-15/h3-9,22H,10-11H2,1-2H3,(H,23,
26)/f/h23H

 
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