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ASN 03269270 N-(4-acetylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methy

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摘 要:ASN 03269270 N-(4-acetylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)C)COC3=CC=CC(=C3)OC,InChI: InChI=1/C22H24N4O4S/c1-4-26-20(13-30-19-7-5-6-18(12-19)
[Synonyms]
ASN 03269270
[Structure]
ASN 03269270 N-(4-acetylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methy

[ Properties Computed from Structure]
Molecular Weight440.51536 [g/mol]
Molecular FormulaC22H24N4O4S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count9
Exact Mass440.151826
MonoIsotopic Mass440.151826
Topological Polar Surface Area95.3
Heavy Atom Count31
Formal Charge0
Complexity588
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-(4-acetylphenyl)-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)C)COC3=CC=CC(=C3)OC
InChI: InChI=1/C22H24N4O4S/c1-4-26-20(13-30-19-7-5-6-18(12-19)29-3)24-25-22(26)
31-14-21(28)23-17-10-8-16(9-11-17)15(2)27/h5-12H,4,13-14H2,1-3H3,(H,23,
28)/f/h23H

 
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