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Oprea1_308658,Oprea1_458054,ASN 04371794, 2-[(8-methoxy-4-methyl-[1,2,

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摘 要:Oprea1_308658,Oprea1_458054,ASN 04371794, 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide,Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC=C4N5CCCCC5,InChI: InChI=1/C25H27N5O
[Synonyms]
Oprea1_308658
Oprea1_458054
ASN 04371794

[Structure]
Oprea1_308658,Oprea1_458054,ASN 04371794, 2-[(8-methoxy-4-methyl-[1,2,

[ Properties Computed from Structure]
Molecular Weight461.57918 [g/mol]
Molecular FormulaC25H27N5O2S
XLogP4.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass461.188546
MonoIsotopic Mass461.188546
Topological Polar Surface Area71.8
Heavy Atom Count33
Formal Charge0
Complexity663
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-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
Canonical SMILES: CC1=CC2=C(C=C(C=C2)OC)N3C1=NN=C3SCC(=O)NC4=CC=CC=C4N5CCCCC5
InChI: InChI=1/C25H27N5O2S/c1-17-14-18-10-11-19(32-2)15-22(18)30-24(17)27-28-25
(30)33-16-23(31)26-20-8-4-5-9-21(20)29-12-6-3-7-13-29/h4-5,8-11,14-15H,
3,6-7,12-13,16H2,1-2H3,(H,26,31)/f/h26H

 
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