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Oprea1_127010,ASN 04369080, 3-[[2-(3,,4-dimethoxyphenyl)ethyl-[[1-[(4-

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摘 要:Oprea1_127010,ASN 04369080, 3-[[2-(3,,4-dimethoxyphenyl)ethyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl],methyl]amino]methyl]-6-methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC(=C(C=C3)OC)OC)CC4=NN=NN4CC5=CC=C,(C=C5)O
[Synonyms]
Oprea1_127010
ASN 04369080

[Structure]
Oprea1_127010,ASN 04369080, 3-[[2-(3,,4-dimethoxyphenyl)ethyl-[[1-[(4-

[ Properties Computed from Structure]
Molecular Weight554.63946 [g/mol]
Molecular FormulaC31H34N6O4
XLogP3.1
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count12
Tautomer Count2
Exact Mass554.264154
MonoIsotopic Mass554.264154
Topological Polar Surface Area104
Heavy Atom Count41
Formal Charge0
Complexity868
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-[[2-(3,
4-dimethoxyphenyl)ethyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]
methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC(=C(C=C3)OC)OC)CC4=NN=NN4CC5=CC=C
(C=C5)OC
InChI: InChI=1/C31H34N6O4/c1-21-5-11-27-24(15-21)17-25(31(38)32-27)19-36(14-13-
22-8-12-28(40-3)29(16-22)41-4)20-30-33-34-35-37(30)18-23-6-9-26(39-2)10-
7-23/h5-12,15-17H,13-14,18-20H2,1-4H3,(H,32,38)/f/h32H

 
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