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ZINC00921319,BAS 03762546,A1381/0061779, N-(3-cyano-4,5,6,,7-tetrahydr

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摘 要:ZINC00921319,BAS 03762546,A1381/0061779, N-(3-cyano-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl)-2-naphthalen-2-yloxyacetamide,Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC4=CC=CC=C4C=C3)C#N,InChI: InChI=1/C21H18N2O2S/c22-12-18-17-7-3-4-8-19(17)26
[Synonyms]
ZINC00921319
BAS 03762546
A1381/0061779

[Structure]
ZINC00921319,BAS 03762546,A1381/0061779, N-(3-cyano-4,5,6,,7-tetrahydr

[ Properties Computed from Structure]
Molecular Weight362.44482 [g/mol]
Molecular FormulaC21H18N2O2S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count3
Exact Mass362.108899
MonoIsotopic Mass362.108899
Topological Polar Surface Area62.1
Heavy Atom Count26
Formal Charge0
Complexity560
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-(3-cyano-4,5,6,
7-tetrahydro-1-benzothiophen-2-yl)-2-naphthalen-2-yloxyacetamide
Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)COC3=CC4=CC=CC=C4C=C3)C#N
InChI: InChI=1/C21H18N2O2S/c22-12-18-17-7-3-4-8-19(17)26-21(18)23-20(24)13-25-
16-10-9-14-5-1-2-6-15(14)11-16/h1-2,5-6,9-11H,3-4,7-8,13H2,(H,23,
24)/f/h23H

 
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