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MLS000527090,STK340075,BAS 03609370,SMR000117564,AN-329/43211103,3-(4-

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摘 要:MLS000527090,STK340075,BAS 03609370,SMR000117564,AN-329/43211103,3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl)-ethyl]-propionamide, 3-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(2-,methoxyphenyl)
[Synonyms]
MLS000527090
STK340075
BAS 03609370
SMR000117564
AN-329/43211103
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl)-ethyl]-propionamide

[Structure]
MLS000527090,STK340075,BAS 03609370,SMR000117564,AN-329/43211103,3-(4-

[ Properties Computed from Structure]
Molecular Weight451.46201 [g/mol]
Molecular FormulaC21H20F3N3O3S
XLogP3.4
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass451.117747
MonoIsotopic Mass451.117747
Topological Polar Surface Area77.3
Heavy Atom Count31
Formal Charge0
Complexity570
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: 3-[4-furan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(2-
methoxyphenyl)ethyl]propanamide
Canonical SMILES: COC1=CC=CC=C1CCNC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=CO3
InChI: InChI=1/C21H20F3N3O3S/c1-29-16-6-3-2-5-14(16)8-10-25-19(28)9-12-31-20-
26-15(17-7-4-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,
(H,25,28)/f/h25H

 
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