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Oprea1_781868,BAS 03434996, 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1

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摘 要:Oprea1_781868,BAS 03434996, 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=NC(=CS2)C)COC3=CC=CC4=CC=CC=C43,InChI: InChI=1/C21H21N5O2S2/c1-3-26-18(
[Synonyms]
Oprea1_781868
BAS 03434996

[Structure]
Oprea1_781868,BAS 03434996, 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1

[ Properties Computed from Structure]
Molecular Weight439.55374 [g/mol]
Molecular FormulaC21H21N5O2S2
XLogP5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count3
Exact Mass439.113666
MonoIsotopic Mass439.113666
Topological Polar Surface Area81.9
Heavy Atom Count30
Formal Charge0
Complexity572
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-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=NC(=CS2)C)COC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C21H21N5O2S2/c1-3-26-18(11-28-17-10-6-8-15-7-4-5-9-16(15)17)24-
25-21(26)30-13-19(27)23-20-22-14(2)12-29-20/h4-10,12H,3,11,13H2,1-2H3,
(H,22,23,27)/f/h23H

 
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