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ZINC00916931 ethyl,2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]ac

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摘 要:ZINC00916931 ethyl,2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]benzoate,Canonical SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)CC2C(=O)NC3=CC=CC=C3N2,Isomeric SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3N2,InChI: InChI=1/C19H19N3O
[Synonyms]
ZINC00916931
[Structure]
ZINC00916931 ethyl,2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]ac

[ Properties Computed from Structure]
Molecular Weight353.37186 [g/mol]
Molecular FormulaC19H19N3O4
XLogP2.2
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count6
Exact Mass353.137556
MonoIsotopic Mass353.137556
Topological Polar Surface Area96.5
Heavy Atom Count26
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[[2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]benzoate
Canonical SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)CC2C(=O)NC3=CC=CC=C3N2
Isomeric SMILES: CCOC(=O)C1=CC=CC=C1NC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3N2
InChI: InChI=1/C19H19N3O4/c1-2-26-19(25)12-7-3-4-8-13(12)21-17(23)11-16-18(24)
22-15-10-6-5-9-14(15)20-16/h3-10,16,20H,2,11H2,1H3,(H,21,23)(H,22,
24)/t16-/m1/s1/f/h21-22H

 
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