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Oprea1_385944,ASN 04370173, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-

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摘 要:Oprea1_385944,ASN 04370173, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(2-phenylethyl)amino],methyl]tetrazol-1-yl]acetate,Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CCC2=CC=CC=C2)CC3=CC4=C(C=C(C=C4)OC)NC3=O,InChI: InChI=1/C25H28N6O4/c1-3-35-
[Synonyms]
Oprea1_385944
ASN 04370173

[Structure]
Oprea1_385944,ASN 04370173, ethyl,2-[5-[[(7-methoxy-2-oxo-1H-quinolin-

[ Properties Computed from Structure]
Molecular Weight476.52762 [g/mol]
Molecular FormulaC25H28N6O4
XLogP1.5
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count12
Tautomer Count2
Exact Mass476.217203
MonoIsotopic Mass476.217203
Topological Polar Surface Area112
Heavy Atom Count35
Formal Charge0
Complexity744
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-(2-phenylethyl)amino]
methyl]tetrazol-1-yl]acetate
Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CCC2=CC=CC=C2)CC3=CC4=C(C=C(C=C4)OC)NC3=O
InChI: InChI=1/C25H28N6O4/c1-3-35-24(32)17-31-23(27-28-29-31)16-30(12-11-18-7-
5-4-6-8-18)15-20-13-19-9-10-21(34-2)14-22(19)26-25(20)33/h4-10,13-14H,3,
11-12,15-17H2,1-2H3,(H,26,33)/f/h26H

 
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