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Oprea1_839535,Oprea1_860490,ZINC00922196,ASN 04363039, N-cyclohexyl-2-

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摘 要:Oprea1_839535,Oprea1_860490,ZINC00922196,ASN 04363039, N-cyclohexyl-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,,4-oxadiazol-2-yl]sulfanyl]acetamide,Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)NC3CCCCC3,InChI: InChI=1/C20H28N4O4S2/c1-
[Synonyms]
Oprea1_839535
Oprea1_860490
ZINC00922196
ASN 04363039

[Structure]
Oprea1_839535,Oprea1_860490,ZINC00922196,ASN 04363039, N-cyclohexyl-2-

[ Properties Computed from Structure]
Molecular Weight452.59072 [g/mol]
Molecular FormulaC20H28N4O4S2
XLogP4.3
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass452.155197
MonoIsotopic Mass452.155197
Topological Polar Surface Area105
Heavy Atom Count30
Formal Charge0
Complexity640
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-cyclohexyl-2-[[5-[4-(diethylsulfamoyl)phenyl]-1,3,
4-oxadiazol-2-yl]sulfanyl]acetamide
Canonical SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)NC3CCCCC3
InChI: InChI=1/C20H28N4O4S2/c1-3-24(4-2)30(26,
27)17-12-10-15(11-13-17)19-22-23-20(28-19)29-14-18(25)21-16-8-6-5-7-9-
16/h10-13,16H,3-9,14H2,1-2H3,(H,21,25)/f/h21H

 
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