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Oprea1_310986,ZINC03358733,T0519-0805, [2-[[3-cyano-4,5-bis(4-methoxyp

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摘 要:Oprea1_310986,ZINC03358733,T0519-0805, [2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl],1H-indazole-3-carboxylate,Canonical SMILES: COC1=CC=C(C=C1)C2=C(OC(=C2C#N)NC(=O)COC(=O)C3=NNC4=CC=CC=C43)C5=CC=C(C=,C5)OC,InChI: InChI=1/C29H22N
[Synonyms]
Oprea1_310986
ZINC03358733
T0519-0805

[Structure]
Oprea1_310986,ZINC03358733,T0519-0805, [2-[[3-cyano-4,5-bis(4-methoxyp

[ Properties Computed from Structure]
Molecular Weight522.50818 [g/mol]
Molecular FormulaC29H22N4O6
XLogP5.6
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count9
Exact Mass522.153934
MonoIsotopic Mass522.153934
Topological Polar Surface Area140
Heavy Atom Count39
Formal Charge0
Complexity894
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-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl]
1H-indazole-3-carboxylate
Canonical SMILES: COC1=CC=C(C=C1)C2=C(OC(=C2C#N)NC(=O)COC(=O)C3=NNC4=CC=CC=C43)C5=CC=C(C=
C5)OC
InChI: InChI=1/C29H22N4O6/c1-36-19-11-7-17(8-12-19)25-22(15-30)28(39-27(25)18-
9-13-20(37-2)14-10-18)31-24(34)16-38-29(35)26-21-5-3-4-6-23(21)32-33-26/
h3-14H,16H2,1-2H3,(H,31,34)(H,32,33)/f/h31-32H

 
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