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Oprea1_032662,Oprea1_137797,ASN 04370730, 1-(5,6-dihydrobenzo[b][1]ben

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摘 要:Oprea1_032662,Oprea1_137797,ASN 04370730, 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-fluorophenyl)-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(=CC=C5)F,InChI: InChI=1/C24H18F
[Synonyms]
Oprea1_032662
Oprea1_137797
ASN 04370730

[Structure]
Oprea1_032662,Oprea1_137797,ASN 04370730, 1-(5,6-dihydrobenzo[b][1]ben

[ Properties Computed from Structure]
Molecular Weight431.482023 [g/mol]
Molecular FormulaC24H18FN3O2S
XLogP5.9
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass431.110376
MonoIsotopic Mass431.110376
Topological Polar Surface Area59.2
Heavy Atom Count31
Formal Charge0
Complexity602
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-(3-fluorophenyl)-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(=CC=C5)F
InChI: InChI=1/C24H18FN3O2S/c25-19-9-5-8-18(14-19)23-26-27-24(30-23)31-15-22
(29)28-20-10-3-1-6-16(20)12-13-17-7-2-4-11-21(17)28/h1-11,14H,12-13,15H2

 
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