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Oprea1_486415 3-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-

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摘 要:Oprea1_486415 3-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino],methyl]-6-methoxy-1H-quinolin-2-one,Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O,InChI: InChI=1/C23H28N6O3/c1-5-23(2,,3)29-21(25
[Synonyms]
Oprea1_486415
[Structure]
Oprea1_486415 3-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-

[ Properties Computed from Structure]
Molecular Weight436.50682 [g/mol]
Molecular FormulaC23H28N6O3
XLogP1.6
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass436.222289
MonoIsotopic Mass436.222289
Topological Polar Surface Area98.3
Heavy Atom Count32
Formal Charge0
Complexity687
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: 3-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]
methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=C(C=CC(=C4)OC)NC3=O
InChI: InChI=1/C23H28N6O3/c1-5-23(2,
3)29-21(25-26-27-29)15-28(14-19-7-6-10-32-19)13-17-11-16-12-18(31-4)8-9-
20(16)24-22(17)30/h6-12H,5,13-15H2,1-4H3,(H,24,30)/f/h24H

 
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