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Oprea1_352791,ASN 04370164, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-

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摘 要:Oprea1_352791,ASN 04370164, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl),methyl]amino]methyl]tetrazol-1-yl]acetate,Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CC=C(C=C2)OC)CC3=CC4=C(C=C(C=C4)OC)NC3=O,InChI: InChI=1/C25H28
[Synonyms]
Oprea1_352791
ASN 04370164

[Structure]
Oprea1_352791,ASN 04370164, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-

[ Properties Computed from Structure]
Molecular Weight492.52702 [g/mol]
Molecular FormulaC25H28N6O5
XLogP1.3
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count12
Tautomer Count2
Exact Mass492.212118
MonoIsotopic Mass492.212118
Topological Polar Surface Area121
Heavy Atom Count36
Formal Charge0
Complexity774
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: ethyl
2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)
methyl]amino]methyl]tetrazol-1-yl]acetate
Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CC=C(C=C2)OC)CC3=CC4=C(C=C(C=C4)OC)NC3=O
InChI: InChI=1/C25H28N6O5/c1-4-36-24(32)16-31-23(27-28-29-31)15-30(13-17-5-8-20
(34-2)9-6-17)14-19-11-18-7-10-21(35-3)12-22(18)26-25(19)33/h5-12H,4,
13-16H2,1-3H3,(H,26,33)/f/h26H

 
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