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Oprea1_439743,Oprea1_678373,MLS000711791,ZINC00932438,ASN 04456018,SMR

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摘 要:Oprea1_439743,Oprea1_678373,MLS000711791,ZINC00932438,ASN 04456018,SMR000281558,2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N,N-diisopropyl-acetamide, 2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N,,N-di(propan-2-yl)acetamide,Canonical
[Synonyms]
Oprea1_439743
Oprea1_678373
MLS000711791
ZINC00932438
ASN 04456018
SMR000281558
2-(1-Benzo[1,3]dioxol-5-yl-1H-tetrazol-5-ylsulfanyl)-N,N-diisopropyl-acetamide

[Structure]
Oprea1_439743,Oprea1_678373,MLS000711791,ZINC00932438,ASN 04456018,SMR

[ Properties Computed from Structure]
Molecular Weight363.43464 [g/mol]
Molecular FormulaC16H21N5O3S
XLogP1.9
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass363.13651
MonoIsotopic Mass363.13651
Topological Polar Surface Area82.4
Heavy Atom Count25
Formal Charge0
Complexity459
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-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N,
N-di(propan-2-yl)acetamide
Canonical SMILES: CC(C)N(C(C)C)C(=O)CSC1=NN=NN1C2=CC3=C(C=C2)OCO3
InChI: InChI=1/C16H21N5O3S/c1-10(2)20(11(3)4)15(22)8-25-16-17-18-19-21(16)12-5-
6-13-14(7-12)24-9-23-13/h5-7,10-11H,8-9H2,1-4H3

 
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