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Oprea1_076059,ASN 04369189, 6-ethyl-3-[[(4-methoxyphenyl)methyl-[[1-[(

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摘 要:Oprea1_076059,ASN 04369189, 6-ethyl-3-[[(4-methoxyphenyl)methyl-[[1-[(4-methoxyphenyl)methyl],tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one,Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5=CC=C(C=C5),OC,InChI: In
[Synonyms]
Oprea1_076059
ASN 04369189

[Structure]
Oprea1_076059,ASN 04369189, 6-ethyl-3-[[(4-methoxyphenyl)methyl-[[1-[(

[ Properties Computed from Structure]
Molecular Weight524.61348 [g/mol]
Molecular FormulaC30H32N6O3
XLogP3.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count11
Tautomer Count2
Exact Mass524.253589
MonoIsotopic Mass524.253589
Topological Polar Surface Area94.4
Heavy Atom Count39
Formal Charge0
Complexity811
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: 6-ethyl-3-[[(4-methoxyphenyl)methyl-[[1-[(4-methoxyphenyl)methyl]
tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=C(C=C3)OC)CC4=NN=NN4CC5=CC=C(C=C5)
OC
InChI: InChI=1/C30H32N6O3/c1-4-21-9-14-28-24(15-21)16-25(30(37)31-28)19-35(17-
22-5-10-26(38-2)11-6-22)20-29-32-33-34-36(29)18-23-7-12-27(39-3)13-8-23/
h5-16H,4,17-20H2,1-3H3,(H,31,37)/f/h31H

 
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