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(7R)-6-ethoxy-7-(4-methoxyphenyl)-5-[(5-phenyl-1,3,,4-thiadiazol-2-yl

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摘 要: (7R)-6-ethoxy-7-(4-methoxyphenyl)-5-[(5-phenyl-1,3,,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydro-[1,2,4]triazolo[1,,5-a]pyrimidine,Canonical SMILES: CCOC1=C(NC2=NC=NN2C1C3=CC=C(C=C3)OC)CSC4=NN=C(S4)C5=CC=CC=C5,Isomeric SMILES: CCOC1=C(NC2=NC=NN2[C@
[Synonyms]

[Structure]
 (7R)-6-ethoxy-7-(4-methoxyphenyl)-5-[(5-phenyl-1,3,,4-thiadiazol-2-yl

[ Properties Computed from Structure]
Molecular Weight478.58978 [g/mol]
Molecular FormulaC23H22N6O2S2
XLogP4.3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count7
Exact Mass478.124565
MonoIsotopic Mass478.124565
Topological Polar Surface Area87
Heavy Atom Count33
Formal Charge0
Complexity671
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: (7R)-6-ethoxy-7-(4-methoxyphenyl)-5-[(5-phenyl-1,3,
4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydro-[1,2,4]triazolo[1,
5-a]pyrimidine
Canonical SMILES: CCOC1=C(NC2=NC=NN2C1C3=CC=C(C=C3)OC)CSC4=NN=C(S4)C5=CC=CC=C5
Isomeric SMILES: CCOC1=C(NC2=NC=NN2[C@@H]1C3=CC=C(C=C3)OC)CSC4=NN=C(S4)C5=CC=CC=C5
InChI: InChI=1/C23H22N6O2S2/c1-3-31-20-18(13-32-23-28-27-21(33-23)16-7-5-4-6-8-
16)26-22-24-14-25-29(22)19(20)15-9-11-17(30-2)12-10-15/h4-12,14,19H,3,
13H2,1-2H3,(H,24,25,26)/t19-/m1/s1/f/h26H

 
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