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Oprea1_062456,Oprea1_329247,ASN 04392752, 1-(5,6-dihydrobenzo[b][1]ben

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摘 要:Oprea1_062456,Oprea1_329247,ASN 04392752, 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3,4,,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone,Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53,InChI: In
[Synonyms]
Oprea1_062456
Oprea1_329247
ASN 04392752

[Structure]
Oprea1_062456,Oprea1_329247,ASN 04392752, 1-(5,6-dihydrobenzo[b][1]ben

[ Properties Computed from Structure]
Molecular Weight503.5695 [g/mol]
Molecular FormulaC27H25N3O5S
XLogP5.1
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass503.151492
MonoIsotopic Mass503.151492
Topological Polar Surface Area86.9
Heavy Atom Count36
Formal Charge0
Complexity694
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-(3,4,
5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53
InChI: InChI=1/C27H25N3O5S/c1-32-22-14-19(15-23(33-2)25(22)34-3)26-28-29-27(35-
26)36-16-24(31)30-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)30/h4-11,
14-15H,12-13,16H2,1-3H3

 
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