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Oprea1_332141,ZINC00919877,ASN 04211197, 2-[(5-furan-2-yl-4-methyl-1,2

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摘 要:Oprea1_332141,ZINC00919877,ASN 04211197, 2-[(5-furan-2-yl-4-methyl-1,2,,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)OC)C3=CC=CO3,InChI: InChI=1/C17H18N4O3S/c1-21-16(14-4-3-9-24-14)1
[Synonyms]
Oprea1_332141
ZINC00919877
ASN 04211197

[Structure]
Oprea1_332141,ZINC00919877,ASN 04211197, 2-[(5-furan-2-yl-4-methyl-1,2

[ Properties Computed from Structure]
Molecular Weight358.41482 [g/mol]
Molecular FormulaC17H18N4O3S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass358.109961
MonoIsotopic Mass358.109961
Topological Polar Surface Area82.2
Heavy Atom Count25
Formal Charge0
Complexity434
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-[(5-furan-2-yl-4-methyl-1,2,
4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)OC)C3=CC=CO3
InChI: InChI=1/C17H18N4O3S/c1-21-16(14-4-3-9-24-14)19-20-17(21)25-11-15(22)18-
10-12-5-7-13(23-2)8-6-12/h3-9H,10-11H2,1-2H3,(H,18,22)/f/h18H

 
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