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MLS000041058,STOCK4S-06113,ZINC02356338,SMR000043202, tert-butyl,N-[5-

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摘 要:MLS000041058,STOCK4S-06113,ZINC02356338,SMR000043202, tert-butyl,N-[5-[5-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]-1,3,,4-oxadiazol-2-yl]pentyl]carbamate,Canonical SMILES: CC1=C(C(=O)NC(=O)N1)CSC2=NN=C(O2)CCCCCNC(=O)OC(C)(C)C,InChI: InCh
[Synonyms]
MLS000041058
STOCK4S-06113
ZINC02356338
SMR000043202

[Structure]
MLS000041058,STOCK4S-06113,ZINC02356338,SMR000043202, tert-butyl,N-[5-

[ Properties Computed from Structure]
Molecular Weight425.50248 [g/mol]
Molecular FormulaC18H27N5O5S
XLogP2.5
H-Bond Donor3
H-Bond Acceptor7
Rotatable Bond Count11
Tautomer Count12
Exact Mass425.17329
MonoIsotopic Mass425.17329
Topological Polar Surface Area136
Heavy Atom Count29
Formal Charge0
Complexity649
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: tert-butyl
N-[5-[5-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]-1,3,
4-oxadiazol-2-yl]pentyl]carbamate
Canonical SMILES: CC1=C(C(=O)NC(=O)N1)CSC2=NN=C(O2)CCCCCNC(=O)OC(C)(C)C
InChI: InChI=1/C18H27N5O5S/c1-11-12(14(24)21-15(25)20-11)10-29-17-23-22-13(27-
17)8-6-5-7-9-19-16(26)28-18(2,3)4/h5-10H2,1-4H3,(H,19,26)(H2,20,21,24,
25)/f/h19-21H

 
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