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ZINC00929519,ASN 04392685, 1-(azepan-1-yl)-2-[[5-(3,5-dimethoxyphenyl)

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摘 要:ZINC00929519,ASN 04392685, 1-(azepan-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,,4-oxadiazol-2-yl]sulfanyl]ethanone,Canonical SMILES: COC1=CC(=CC(=C1)C2=NN=C(O2)SCC(=O)N3CCCCCC3)OC,InChI: InChI=1/C18H23N3O4S/c1-23-14-9-13(10-15(11-14)24-2)17-19-20-18(25-1
[Synonyms]
ZINC00929519
ASN 04392685

[Structure]
ZINC00929519,ASN 04392685, 1-(azepan-1-yl)-2-[[5-(3,5-dimethoxyphenyl)

[ Properties Computed from Structure]
Molecular Weight377.45792 [g/mol]
Molecular FormulaC18H23N3O4S
XLogP3.7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass377.140927
MonoIsotopic Mass377.140927
Topological Polar Surface Area77.7
Heavy Atom Count26
Formal Charge0
Complexity436
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: 1-(azepan-1-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,
4-oxadiazol-2-yl]sulfanyl]ethanone
Canonical SMILES: COC1=CC(=CC(=C1)C2=NN=C(O2)SCC(=O)N3CCCCCC3)OC
InChI: InChI=1/C18H23N3O4S/c1-23-14-9-13(10-15(11-14)24-2)17-19-20-18(25-17)26-
12-16(22)21-7-5-3-4-6-8-21/h9-11H,3-8,12H2,1-2H3

 
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