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Oprea1_468438,ZINC00881799,ASN 03436371, N-[2,,5-dimethoxy-4-[(4-oxo-4

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摘 要:Oprea1_468438,ZINC00881799,ASN 03436371, N-[2,,5-dimethoxy-4-[(4-oxo-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]furan-2-,carboxamide,Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=O)CCC(=O)N3CCCC3,InChI: InChI=1/C21H25N3O6/c1-28-17-13-15(23-21(2
[Synonyms]
Oprea1_468438
ZINC00881799
ASN 03436371

[Structure]
Oprea1_468438,ZINC00881799,ASN 03436371, N-[2,,5-dimethoxy-4-[(4-oxo-4

[ Properties Computed from Structure]
Molecular Weight415.4397 [g/mol]
Molecular FormulaC21H25N3O6
XLogP0.2
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count4
Exact Mass415.174336
MonoIsotopic Mass415.174336
Topological Polar Surface Area110
Heavy Atom Count30
Formal Charge0
Complexity610
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,
5-dimethoxy-4-[(4-oxo-4-pyrrolidin-1-ylbutanoyl)amino]phenyl]furan-2-
carboxamide
Canonical SMILES: COC1=CC(=C(C=C1NC(=O)C2=CC=CO2)OC)NC(=O)CCC(=O)N3CCCC3
InChI: InChI=1/C21H25N3O6/c1-28-17-13-15(23-21(27)16-6-5-11-30-16)18(29-2)12-14
(17)22-19(25)7-8-20(26)24-9-3-4-10-24/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,
22,25)(H,23,27)/f/h22-23H

 
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