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2-[2-(4-amino-1,2,,5-oxadiazol-3-yl)-3H-benzimidazol-1-ium-1-yl]-N-[(

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摘 要: 2-[2-(4-amino-1,2,,5-oxadiazol-3-yl)-3H-benzimidazol-1-ium-1-yl]-N-[(2-propoxyphenyl),methylideneamino]acetamide,Canonical SMILES: CCCOC1=CC=CC=C1C=NNC(=O)C[N+]2=C(NC3=CC=CC=C32)C4=NON=C4N,InChI: InChI=1/C21H21N7O3/c1-2-11-30-17-10-6-3-7-14(17)12-23
[Synonyms]

[Structure]
 2-[2-(4-amino-1,2,,5-oxadiazol-3-yl)-3H-benzimidazol-1-ium-1-yl]-N-[(

[ Properties Computed from Structure]
Molecular Weight420.44448 [g/mol]
Molecular FormulaC21H22N7O3+
XLogP5.67
H-Bond Donor3
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count8
Exact Mass420.178413
MonoIsotopic Mass420.178413
Topological Polar Surface Area135
Heavy Atom Count31
Formal Charge1
Complexity622
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-(4-amino-1,2,
5-oxadiazol-3-yl)-3H-benzimidazol-1-ium-1-yl]-N-[(2-propoxyphenyl)
methylideneamino]acetamide
Canonical SMILES: CCCOC1=CC=CC=C1C=NNC(=O)C[N+]2=C(NC3=CC=CC=C32)C4=NON=C4N
InChI: InChI=1/C21H21N7O3/c1-2-11-30-17-10-6-3-7-14(17)12-23-25-18(29)13-28-16-
9-5-4-8-15(16)24-21(28)19-20(22)27-31-26-19/h3-10,12H,2,11,13H2,1H3,(H3,
22,25,27,29)/p+1/fC21H22N7O3/h24-25H,22H2/q+1

 
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