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Oprea1_638718,BAS 03069343, N-(4-ethoxyphenyl)-2-[[4-methyl-5-(naphtha

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摘 要:Oprea1_638718,BAS 03069343, N-(4-ethoxyphenyl)-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)COC3=CC=CC4=CC=CC=C43,InChI: InChI=1/C24H24N4O3S/c1-3-30-19-13-11-18
[Synonyms]
Oprea1_638718
BAS 03069343

[Structure]
Oprea1_638718,BAS 03069343, N-(4-ethoxyphenyl)-2-[[4-methyl-5-(naphtha

[ Properties Computed from Structure]
Molecular Weight448.53736 [g/mol]
Molecular FormulaC24H24N4O3S
XLogP5.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass448.156911
MonoIsotopic Mass448.156911
Topological Polar Surface Area78.3
Heavy Atom Count32
Formal Charge0
Complexity590
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-ethoxyphenyl)-2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)COC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C24H24N4O3S/c1-3-30-19-13-11-18(12-14-19)25-23(29)16-32-24-27-
26-22(28(24)2)15-31-21-10-6-8-17-7-4-5-9-20(17)21/h4-14H,3,15-16H2,
1-2H3,(H,25,29)/f/h25H

 
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