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2-bromo-N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzami

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摘 要: 2-bromo-N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzamide,Canonical SMILES: C1COCCN1C(=O)C(=CC=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3Br,InChI: InChI=1/C22H21BrN2O3/c23-19-11-5-4-10-18(19)21(26)24-20(22(27)25-13-15-,28-16-14-25)12-6-9-17-7-2-1-
[Synonyms]

[Structure]
 2-bromo-N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzami

[ Properties Computed from Structure]
Molecular Weight441.31774 [g/mol]
Molecular FormulaC22H21BrN2O3
XLogP4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count3
Exact Mass440.073555
MonoIsotopic Mass440.073555
Topological Polar Surface Area58.6
Heavy Atom Count28
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-bromo-N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzamide
Canonical SMILES: C1COCCN1C(=O)C(=CC=CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3Br
InChI: InChI=1/C22H21BrN2O3/c23-19-11-5-4-10-18(19)21(26)24-20(22(27)25-13-15-
28-16-14-25)12-6-9-17-7-2-1-3-8-17/h1-12H,13-16H2,(H,24,26)/f/h24H

 
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