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ZINC00912258,BAS 03430842, ethyl,3-[[2-[(5-furan-2-yl-1,3,4-oxadiazol-

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摘 要:ZINC00912258,BAS 03430842, ethyl,3-[[2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(O2)C3=CC=CO3,InChI: InChI=1/C17H15N3O5S/c1-2-23-16(22)11-5-3-6-12(9-11)18-14(21)10-26-17-
[Synonyms]
ZINC00912258
BAS 03430842

[Structure]
ZINC00912258,BAS 03430842, ethyl,3-[[2-[(5-furan-2-yl-1,3,4-oxadiazol-

[ Properties Computed from Structure]
Molecular Weight373.3831 [g/mol]
Molecular FormulaC17H15N3O5S
XLogP3.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass373.073241
MonoIsotopic Mass373.073241
Topological Polar Surface Area108
Heavy Atom Count26
Formal Charge0
Complexity495
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: ethyl
3-[[2-[(5-furan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(O2)C3=CC=CO3
InChI: InChI=1/C17H15N3O5S/c1-2-23-16(22)11-5-3-6-12(9-11)18-14(21)10-26-17-20-
19-15(25-17)13-7-4-8-24-13/h3-9H,2,10H2,1H3,(H,18,21)/f/h18H

 
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