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Oprea1_061641,Oprea1_407828,ASN 04455599, N-(3,5-dimethoxyphenyl)-2-[1

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摘 要:Oprea1_061641,Oprea1_407828,ASN 04455599, N-(3,5-dimethoxyphenyl)-2-[1-(3,,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide,Canonical SMILES: COC1=C(C=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC(=CC(=C3)OC)OC)OC,InChI: InChI=1/C19H21N5O5S/c1-26-14-7-12(8-15(10-
[Synonyms]
Oprea1_061641
Oprea1_407828
ASN 04455599

[Structure]
Oprea1_061641,Oprea1_407828,ASN 04455599, N-(3,5-dimethoxyphenyl)-2-[1

[ Properties Computed from Structure]
Molecular Weight431.46554 [g/mol]
Molecular FormulaC19H21N5O5S
XLogP1.2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass431.12634
MonoIsotopic Mass431.12634
Topological Polar Surface Area110
Heavy Atom Count30
Formal Charge0
Complexity535
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: N-(3,5-dimethoxyphenyl)-2-[1-(3,
4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
Canonical SMILES: COC1=C(C=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC(=CC(=C3)OC)OC)OC
InChI: InChI=1/C19H21N5O5S/c1-26-14-7-12(8-15(10-14)27-2)20-18(25)11-30-19-21-
22-23-24(19)13-5-6-16(28-3)17(9-13)29-4/h5-10H,11H2,1-4H3,(H,20,
25)/f/h20H

 
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