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Oprea1_054646,Oprea1_099217,ZINC00929783,ASN 04393343, N-[4-[2-[(4,7,9

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摘 要:Oprea1_054646,Oprea1_099217,ZINC00929783,ASN 04393343, N-[4-[2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]acetyl]phenyl]acetamide,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)C4=CC=C(C=C4)NC(=O)C)C)C,InChI: InChI=1/C2
[Synonyms]
Oprea1_054646
Oprea1_099217
ZINC00929783
ASN 04393343

[Structure]
Oprea1_054646,Oprea1_099217,ZINC00929783,ASN 04393343, N-[4-[2-[(4,7,9

[ Properties Computed from Structure]
Molecular Weight418.51138 [g/mol]
Molecular FormulaC23H22N4O2S
XLogP3.9
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count9
Exact Mass418.146347
MonoIsotopic Mass418.146347
Topological Polar Surface Area76.4
Heavy Atom Count30
Formal Charge0
Complexity639
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-[2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]acetyl]phenyl]acetamide
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)C4=CC=C(C=C4)NC(=O)C)C)C
InChI: InChI=1/C23H22N4O2S/c1-13-9-14(2)21-18(10-13)11-15(3)22-25-26-23(27(21)
22)30-12-20(29)17-5-7-19(8-6-17)24-16(4)28/h5-11H,12H2,1-4H3,(H,24,
28)/f/h24H

 
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