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Oprea1_343039,Oprea1_454637,ASN 04371739, 2-[(7-methoxy-4-methyl-[1,2,

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摘 要:Oprea1_343039,Oprea1_454637,ASN 04371739, 2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]-1-phenothiazin-10-ylethanone,Canonical SMILES: CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64,InChI: InChI=1/C26H20N4O2
[Synonyms]
Oprea1_343039
Oprea1_454637
ASN 04371739

[Structure]
Oprea1_343039,Oprea1_454637,ASN 04371739, 2-[(7-methoxy-4-methyl-[1,2,

[ Properties Computed from Structure]
Molecular Weight484.5926 [g/mol]
Molecular FormulaC26H20N4O2S2
XLogP5.2
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass484.102767
MonoIsotopic Mass484.102767
Topological Polar Surface Area59.7
Heavy Atom Count34
Formal Charge0
Complexity722
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-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]-1-phenothiazin-10-ylethanone
Canonical SMILES: CC1=CC2=C(C=CC(=C2)OC)N3C1=NN=C3SCC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
InChI: InChI=1/C26H20N4O2S2/c1-16-13-17-14-18(32-2)11-12-19(17)30-25(16)27-28-
26(30)33-15-24(31)29-20-7-3-5-9-22(20)34-23-10-6-4-8-21(23)29/h3-14H,
15H2,1-2H3

 
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