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ASN 04455584 N-(1,3-benzodioxol-5-yl)-2-[1-(3,,5-dimethoxyphenyl)tetra

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摘 要:ASN 04455584 N-(1,3-benzodioxol-5-yl)-2-[1-(3,,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide,Canonical SMILES: COC1=CC(=CC(=C1)N2C(=NN=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)OC,InChI: InChI=1/C18H17N5O5S/c1-25-13-6-12(7-14(8-13)26-2)23-18(20-21-22-23)29-9
[Synonyms]
ASN 04455584
[Structure]
ASN 04455584 N-(1,3-benzodioxol-5-yl)-2-[1-(3,,5-dimethoxyphenyl)tetra

[ Properties Computed from Structure]
Molecular Weight415.42308 [g/mol]
Molecular FormulaC18H17N5O5S
XLogP1.4
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Tautomer Count2
Exact Mass415.095039
MonoIsotopic Mass415.095039
Topological Polar Surface Area110
Heavy Atom Count29
Formal Charge0
Complexity549
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-(1,3-benzodioxol-5-yl)-2-[1-(3,
5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
Canonical SMILES: COC1=CC(=CC(=C1)N2C(=NN=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)OC
InChI: InChI=1/C18H17N5O5S/c1-25-13-6-12(7-14(8-13)26-2)23-18(20-21-22-23)29-9-
17(24)19-11-3-4-15-16(5-11)28-10-27-15/h3-8H,9-10H2,1-2H3,(H,19,
24)/f/h19H

 
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