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ZINC00928974,ASN 03269217, 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1

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摘 要:ZINC00928974,ASN 03269217, 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone,Canonical SMILES: CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)OC)COC3=CC=CC(=C3)OC,InChI: InChI=1/C20H21N3O4S/c1-23-19(12-27-17-6-4-5-16
[Synonyms]
ZINC00928974
ASN 03269217

[Structure]
ZINC00928974,ASN 03269217, 2-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1

[ Properties Computed from Structure]
Molecular Weight399.46344 [g/mol]
Molecular FormulaC20H21N3O4S
XLogP4.6
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass399.125277
MonoIsotopic Mass399.125277
Topological Polar Surface Area75.5
Heavy Atom Count28
Formal Charge0
Complexity490
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-[[5-[(3-methoxyphenoxy)methyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Canonical SMILES: CN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)OC)COC3=CC=CC(=C3)OC
InChI: InChI=1/C20H21N3O4S/c1-23-19(12-27-17-6-4-5-16(11-17)26-3)21-22-20(23)
28-13-18(24)14-7-9-15(25-2)10-8-14/h4-11H,12-13H2,1-3H3

 
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