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(2S)-2-[[4-(4-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,,4-tria

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摘 要: (2S)-2-[[4-(4-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]propanoic acid,Canonical SMILES: CC(C(=O)O)SC1=NN=C(N1C2=CC=C(C=C2)OC)COC3=CC=CC4=CC=CC=C43,Isomeric SMILES: C[C@@H](C(=O)O)SC1=NN=C(N1C2=CC=C(C=C2)OC)COC3=CC=CC4
[Synonyms]

[Structure]
 (2S)-2-[[4-(4-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,,4-tria

[ Properties Computed from Structure]
Molecular Weight435.49554 [g/mol]
Molecular FormulaC23H21N3O4S
XLogP5.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass435.125277
MonoIsotopic Mass435.125277
Topological Polar Surface Area86.5
Heavy Atom Count31
Formal Charge0
Complexity589
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: (2S)-2-[[4-(4-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]propanoic acid
Canonical SMILES: CC(C(=O)O)SC1=NN=C(N1C2=CC=C(C=C2)OC)COC3=CC=CC4=CC=CC=C43
Isomeric SMILES: C[C@@H](C(=O)O)SC1=NN=C(N1C2=CC=C(C=C2)OC)COC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C23H21N3O4S/c1-15(22(27)28)31-23-25-24-21(26(23)17-10-12-18(29-
2)13-11-17)14-30-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3,(H,
27,28)/t15-/m0/s1/f/h27H

 
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