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ZINC00929728,ASN 04393151, N-(2-methoxyphenyl)-2-[(4,7,9-trimethyl-[1,

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摘 要:ZINC00929728,ASN 04393151, N-(2-methoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]acetamide,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)NC4=CC=CC=C4OC)C)C,InChI: InChI=1/C22H22N4O2S/c1-13-9-14(2)20-16(10-13
[Synonyms]
ZINC00929728
ASN 04393151

[Structure]
ZINC00929728,ASN 04393151, N-(2-methoxyphenyl)-2-[(4,7,9-trimethyl-[1,

[ Properties Computed from Structure]
Molecular Weight406.50068 [g/mol]
Molecular FormulaC22H22N4O2S
XLogP4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count2
Exact Mass406.146347
MonoIsotopic Mass406.146347
Topological Polar Surface Area68.5
Heavy Atom Count29
Formal Charge0
Complexity579
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-(2-methoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]acetamide
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)NC4=CC=CC=C4OC)C)C
InChI: InChI=1/C22H22N4O2S/c1-13-9-14(2)20-16(10-13)11-15(3)21-24-25-22(26(20)
21)29-12-19(27)23-17-7-5-6-8-18(17)28-4/h5-11H,12H2,1-4H3,(H,23,
27)/f/h23H

 
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