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Oprea1_773537,ZINC00881805,ASN 03436375, N-(2,3-dihydro-1,4-benzodioxi

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摘 要:Oprea1_773537,ZINC00881805,ASN 03436375, N-(2,3-dihydro-1,4-benzodioxin-7-yl)-N'-[4-(furan-2-carbonylamino)-2,,5-dimethoxyphenyl]butanediamide,Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=O)CCC(=O)NC3=CC4=C(C=C3)OCCO4,InChI: InChI=1/C25H25
[Synonyms]
Oprea1_773537
ZINC00881805
ASN 03436375

[Structure]
Oprea1_773537,ZINC00881805,ASN 03436375, N-(2,3-dihydro-1,4-benzodioxi

[ Properties Computed from Structure]
Molecular Weight495.4813 [g/mol]
Molecular FormulaC25H25N3O8
XLogP0.7
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count8
Exact Mass495.164165
MonoIsotopic Mass495.164165
Topological Polar Surface Area137
Heavy Atom Count36
Formal Charge0
Complexity768
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-(2,3-dihydro-1,4-benzodioxin-7-yl)-N'-[4-(furan-2-carbonylamino)-2,
5-dimethoxyphenyl]butanediamide
Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=O)CCC(=O)NC3=CC4=C(C=C3)OCCO4
InChI: InChI=1/C25H25N3O8/c1-32-20-14-17(28-25(31)19-4-3-9-34-19)21(33-2)13-16
(20)27-24(30)8-7-23(29)26-15-5-6-18-22(12-15)36-11-10-35-18/h3-6,9,
12-14H,7-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,31)/f/h26-28H

 
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