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Oprea1_406411,BAS 03435087, N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2

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摘 要:Oprea1_406411,BAS 03435087, N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)COC4=CC=CC=C4C,InChI: InChI=1/C21H22N4O4S/c1-3-25-19(11-27-16
[Synonyms]
Oprea1_406411
BAS 03435087

[Structure]
Oprea1_406411,BAS 03435087, N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2

[ Properties Computed from Structure]
Molecular Weight426.48878 [g/mol]
Molecular FormulaC21H22N4O4S
XLogP4.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass426.136176
MonoIsotopic Mass426.136176
Topological Polar Surface Area87.5
Heavy Atom Count30
Formal Charge0
Complexity571
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-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)COC4=CC=CC=C4C
InChI: InChI=1/C21H22N4O4S/c1-3-25-19(11-27-16-7-5-4-6-14(16)2)23-24-21(25)30-
12-20(26)22-15-8-9-17-18(10-15)29-13-28-17/h4-10H,3,11-13H2,1-2H3,(H,22,
26)/f/h22H

 
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