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Oprea1_768335,Oprea1_846864,ZINC00931317,ASN 04448689, N-[4-(azepan-1-

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摘 要:Oprea1_768335,Oprea1_846864,ZINC00931317,ASN 04448689, N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,,4-oxadiazol-2-yl]sulfanyl]acetamide,Canonical SMILES: COC1=CC=C(C=C1)CC2=NN=C(O2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4,InC
[Synonyms]
Oprea1_768335
Oprea1_846864
ZINC00931317
ASN 04448689

[Structure]
Oprea1_768335,Oprea1_846864,ZINC00931317,ASN 04448689, N-[4-(azepan-1-

[ Properties Computed from Structure]
Molecular Weight516.63292 [g/mol]
Molecular FormulaC24H28N4O5S2
XLogP4.2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass516.150111
MonoIsotopic Mass516.150111
Topological Polar Surface Area115
Heavy Atom Count35
Formal Charge0
Complexity756
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-(azepan-1-ylsulfonyl)phenyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,
4-oxadiazol-2-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC=C(C=C1)CC2=NN=C(O2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4
InChI: InChI=1/C24H28N4O5S2/c1-32-20-10-6-18(7-11-20)16-23-26-27-24(33-23)34-
17-22(29)25-19-8-12-21(13-9-19)35(30,31)28-14-4-2-3-5-15-28/h6-13H,2-5,
14-17H2,1H3,(H,25,29)/f/h25H

 
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