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Oprea1_726700,ASN 04370266, 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]

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摘 要:Oprea1_726700,ASN 04370266, 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-,(phenylmethyl)amino]methyl]-1H-quinolin-2-one,Canonical SMILES: COC1=CC=C(C=C1)CN2C(=NN=N2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=CC(=C5)OC)NC4=O,InChI: InChI=1/C28H28N6
[Synonyms]
Oprea1_726700
ASN 04370266

[Structure]
Oprea1_726700,ASN 04370266, 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]

[ Properties Computed from Structure]
Molecular Weight496.56032 [g/mol]
Molecular FormulaC28H28N6O3
XLogP2.9
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count10
Tautomer Count2
Exact Mass496.222289
MonoIsotopic Mass496.222289
Topological Polar Surface Area94.4
Heavy Atom Count37
Formal Charge0
Complexity767
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-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-
(phenylmethyl)amino]methyl]-1H-quinolin-2-one
Canonical SMILES: COC1=CC=C(C=C1)CN2C(=NN=N2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=CC(=C5)OC)NC4=O
InChI: InChI=1/C28H28N6O3/c1-36-24-10-8-21(9-11-24)17-34-27(30-31-32-34)19-33
(16-20-6-4-3-5-7-20)18-23-14-22-15-25(37-2)12-13-26(22)29-28(23)35/h3-
15H,16-19H2,1-2H3,(H,29,35)/f/h29H

 
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