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Oprea1_459983,ZINC00881634,ASN 03435095, N,N-diethyl-2-[[4-ethyl-5-[(2

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摘 要:Oprea1_459983,ZINC00881634,ASN 03435095, N,N-diethyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)N(CC)CC)COC2=CC=CC=C2C,InChI: InChI=1/C18H26N4O2S/c1-5-21(6-2)17(23)13-25-18-20-1
[Synonyms]
Oprea1_459983
ZINC00881634
ASN 03435095

[Structure]
Oprea1_459983,ZINC00881634,ASN 03435095, N,N-diethyl-2-[[4-ethyl-5-[(2

[ Properties Computed from Structure]
Molecular Weight362.48964 [g/mol]
Molecular FormulaC18H26N4O2S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count9
Exact Mass362.177647
MonoIsotopic Mass362.177647
Topological Polar Surface Area60.3
Heavy Atom Count25
Formal Charge0
Complexity409
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,N-diethyl-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)N(CC)CC)COC2=CC=CC=C2C
InChI: InChI=1/C18H26N4O2S/c1-5-21(6-2)17(23)13-25-18-20-19-16(22(18)7-3)12-24-
15-11-9-8-10-14(15)4/h8-11H,5-7,12-13H2,1-4H3

 
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