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Oprea1_505912,ASN 03574942, 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-y

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摘 要:Oprea1_505912,ASN 03574942, 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone,Canonical SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC4=NN=C(O4)C5=CC=C(C=C5)Cl,InChI: InChI=1/C24H18ClN3O2S/c25-19
[Synonyms]
Oprea1_505912
ASN 03574942

[Structure]
Oprea1_505912,ASN 03574942, 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-y

[ Properties Computed from Structure]
Molecular Weight447.93662 [g/mol]
Molecular FormulaC24H18ClN3O2S
XLogP6.3
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass447.080825
MonoIsotopic Mass447.080825
Topological Polar Surface Area59.2
Heavy Atom Count31
Formal Charge0
Complexity594
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: 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5,
6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
Canonical SMILES: C1CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)CSC4=NN=C(O4)C5=CC=C(C=C5)Cl
InChI: InChI=1/C24H18ClN3O2S/c25-19-13-11-18(12-14-19)23-26-27-24(30-23)31-15-
22(29)28-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)28/h1-8,11-14H,9-10,15H2

 
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