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2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl

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摘 要: 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NCC2CCCO2)COC3=CC=CC4=CC=CC=C43,Isomeric SMILES: CCN1C(=NN=C1SCC(=O)NC[C@H]2CCCO2)COC3=CC=CC4=CC=CC=C43
[Synonyms]

[Structure]
 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl

[ Properties Computed from Structure]
Molecular Weight426.53184 [g/mol]
Molecular FormulaC22H26N4O3S
XLogP4.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass426.172561
MonoIsotopic Mass426.172561
Topological Polar Surface Area78.3
Heavy Atom Count30
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom StereoCenter Count1
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-[[(2R)-oxolan-2-yl]methyl]acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NCC2CCCO2)COC3=CC=CC4=CC=CC=C43
Isomeric SMILES: CCN1C(=NN=C1SCC(=O)NC[C@H]2CCCO2)COC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C22H26N4O3S/c1-2-26-20(14-29-19-11-5-8-16-7-3-4-10-18(16)19)24-
25-22(26)30-15-21(27)23-13-17-9-6-12-28-17/h3-5,7-8,10-11,17H,2,6,9,
12-15H2,1H3,(H,23,27)/t17-/m1/s1/f/h23H

 
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