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Oprea1_669213,Oprea1_671032,ZINC00928225,ASN 04370808, 1-(5,6-dihydrob

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摘 要:Oprea1_669213,Oprea1_671032,ZINC00928225,ASN 04370808, 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-thiophen-2-yl-1,3,,4-oxadiazol-2-yl)sulfanyl]ethanone,Canonical SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC4=NN=C(O4)C5=CC=CS5,InChI: InChI=1/C2
[Synonyms]
Oprea1_669213
Oprea1_671032
ZINC00928225
ASN 04370808

[Structure]
Oprea1_669213,Oprea1_671032,ZINC00928225,ASN 04370808, 1-(5,6-dihydrob

[ Properties Computed from Structure]
Molecular Weight419.51928 [g/mol]
Molecular FormulaC22H17N3O2S2
XLogP4.8
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass419.076218
MonoIsotopic Mass419.076218
Topological Polar Surface Area59.2
Heavy Atom Count29
Formal Charge0
Complexity556
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: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-thiophen-2-yl-1,3,
4-oxadiazol-2-yl)sulfanyl]ethanone
Canonical SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC4=NN=C(O4)C5=CC=CS5
InChI: InChI=1/C22H17N3O2S2/c26-20(14-29-22-24-23-21(27-22)19-10-5-13-28-19)25-
17-8-3-1-6-15(17)11-12-16-7-2-4-9-18(16)25/h1-10,13H,11-12,14H2

 
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