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3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-

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摘 要: 3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl],methyl]amino]methyl]-8-methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5CCCO5,Isomeric SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(C
[Synonyms]

[Structure]
 3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-

[ Properties Computed from Structure]
Molecular Weight474.5548 [g/mol]
Molecular FormulaC26H30N6O3
XLogP1.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass474.237939
MonoIsotopic Mass474.237939
Topological Polar Surface Area94.4
Heavy Atom Count35
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]
methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5CCCO5
Isomeric SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4C[C@H]5CCCO5
InChI: InChI=1/C26H30N6O3/c1-18-5-3-6-20-13-21(26(33)27-25(18)20)15-31(14-19-8-
10-22(34-2)11-9-19)17-24-28-29-30-32(24)16-23-7-4-12-35-23/h3,5-6,8-11,
13,23H,4,7,12,14-17H2,1-2H3,(H,27,33)/t23-/m1/s1/f/h27H

 
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