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Oprea1_222670,Oprea1_441058,ZINC00928484,ASN 04371653, N-cyclohexyl-2-

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摘 要:Oprea1_222670,Oprea1_441058,ZINC00928484,ASN 04371653, N-cyclohexyl-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]acetamide,Canonical SMILES: CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)NC4CCCCC4,InChI: InChI=1/C20H24N4O2S/c1-13-10-
[Synonyms]
Oprea1_222670
Oprea1_441058
ZINC00928484
ASN 04371653

[Structure]
Oprea1_222670,Oprea1_441058,ZINC00928484,ASN 04371653, N-cyclohexyl-2-

[ Properties Computed from Structure]
Molecular Weight384.49516 [g/mol]
Molecular FormulaC20H24N4O2S
XLogP3.6
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass384.161997
MonoIsotopic Mass384.161997
Topological Polar Surface Area68.5
Heavy Atom Count27
Formal Charge0
Complexity516
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-cyclohexyl-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]acetamide
Canonical SMILES: CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)NC4CCCCC4
InChI: InChI=1/C20H24N4O2S/c1-13-10-14-11-16(26-2)8-9-17(14)24-19(13)22-23-20
(24)27-12-18(25)21-15-6-4-3-5-7-15/h8-11,15H,3-7,12H2,1-2H3,(H,21,
25)/f/h21H

 
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