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ZINC00923726 ethyl,(2S)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)

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摘 要:ZINC00923726 ethyl,(2S)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,,4-triazol-3-yl]sulfanyl]propanoate,Canonical SMILES: CCN1C(=NN=C1SC(C)C(=O)OCC)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3,Isomeric SMILES: CCN1C(=NN=C1S[C@@H](C)C(=O)OCC)C2=CC=C(C=C2)S(=
[Synonyms]
ZINC00923726
[Structure]
ZINC00923726 ethyl,(2S)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)

[ Properties Computed from Structure]
Molecular Weight454.56354 [g/mol]
Molecular FormulaC19H26N4O5S2
XLogP3.3
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count9
Exact Mass454.134461
MonoIsotopic Mass454.134461
Topological Polar Surface Area104
Heavy Atom Count30
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
(2S)-2-[[4-ethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,
4-triazol-3-yl]sulfanyl]propanoate
Canonical SMILES: CCN1C(=NN=C1SC(C)C(=O)OCC)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
Isomeric SMILES: CCN1C(=NN=C1S[C@@H](C)C(=O)OCC)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
InChI: InChI=1/C19H26N4O5S2/c1-4-23-17(20-21-19(23)29-14(3)18(24)28-5-2)15-6-8-
16(9-7-15)30(25,26)22-10-12-27-13-11-22/h6-9,14H,4-5,10-13H2,
1-3H3/t14-/m0/s1

 
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