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Oprea1_691028,ASN 04369419, 3-[[cyclohexyl-[[1-(phenylmethyl)tetrazol-

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摘 要:Oprea1_691028,ASN 04369419, 3-[[cyclohexyl-[[1-(phenylmethyl)tetrazol-5-yl]methyl]amino]methyl]-8-,methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=NN=NN3CC4=CC=CC=C4)C5CCCCC5,InChI: InChI=1/C26H30N6O/c1-19-9-8-12-21-15-22(2
[Synonyms]
Oprea1_691028
ASN 04369419

[Structure]
Oprea1_691028,ASN 04369419, 3-[[cyclohexyl-[[1-(phenylmethyl)tetrazol-

[ Properties Computed from Structure]
Molecular Weight442.556 [g/mol]
Molecular FormulaC26H30N6O
XLogP3.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass442.24811
MonoIsotopic Mass442.24811
Topological Polar Surface Area75.9
Heavy Atom Count33
Formal Charge0
Complexity686
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-[[cyclohexyl-[[1-(phenylmethyl)tetrazol-5-yl]methyl]amino]methyl]-8-
methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC=CC2=C1NC(=O)C(=C2)CN(CC3=NN=NN3CC4=CC=CC=C4)C5CCCCC5
InChI: InChI=1/C26H30N6O/c1-19-9-8-12-21-15-22(26(33)27-25(19)21)17-31(23-13-6-
3-7-14-23)18-24-28-29-30-32(24)16-20-10-4-2-5-11-20/h2,4-5,8-12,15,23H,
3,6-7,13-14,16-18H2,1H3,(H,27,33)/f/h27H

 
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