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ASN 02993422 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,

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摘 要:ASN 02993422 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]acetic acid,Canonical SMILES: COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)COC3=CC4=CC=CC=C4C=C3,InChI: InChI=1/C22H19N3O4S/c1-28-18-10-7-17(8-11-18)25-20(23-24-22(25
[Synonyms]
ASN 02993422
[Structure]
ASN 02993422 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,

[ Properties Computed from Structure]
Molecular Weight421.46896 [g/mol]
Molecular FormulaC22H19N3O4S
XLogP5.6
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass421.109627
MonoIsotopic Mass421.109627
Topological Polar Surface Area86.5
Heavy Atom Count30
Formal Charge0
Complexity561
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: 2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]acetic acid
Canonical SMILES: COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)COC3=CC4=CC=CC=C4C=C3
InChI: InChI=1/C22H19N3O4S/c1-28-18-10-7-17(8-11-18)25-20(23-24-22(25)30-14-21
(26)27)13-29-19-9-6-15-4-2-3-5-16(15)12-19/h2-12H,13-14H2,1H3,(H,26,
27)/f/h26H

 
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