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ethyl,4-[4-[(4-morpholin-4-ylphenyl)methylidene]-3,,5-dioxopyrazolidi

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摘 要: ethyl,4-[4-[(4-morpholin-4-ylphenyl)methylidene]-3,,5-dioxopyrazolidin-1-yl]benzoate,Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)N4CCOCC4)C(=O)N2,InChI: InChI=1/C23H23N3O5/c1-2-31-23(29)17-5-9-19(10-6-17)26-22(28)20(21(27)24-,26)1
[Synonyms]

[Structure]
 ethyl,4-[4-[(4-morpholin-4-ylphenyl)methylidene]-3,,5-dioxopyrazolidi

[ Properties Computed from Structure]
Molecular Weight421.44582 [g/mol]
Molecular FormulaC23H23N3O5
XLogP2.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass421.163771
MonoIsotopic Mass421.163771
Topological Polar Surface Area88.2
Heavy Atom Count31
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
4-[4-[(4-morpholin-4-ylphenyl)methylidene]-3,
5-dioxopyrazolidin-1-yl]benzoate
Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)N4CCOCC4)C(=O)N2
InChI: InChI=1/C23H23N3O5/c1-2-31-23(29)17-5-9-19(10-6-17)26-22(28)20(21(27)24-
26)15-16-3-7-18(8-4-16)25-11-13-30-14-12-25/h3-10,15H,2,11-14H2,1H3,(H,
24,27)/f/h24H

 
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