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ST5205697 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxy-N-cyclohexylacet

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摘 要:ST5205697 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxy-N-cyclohexylacetamide,Canonical SMILES: C1CCC(CC1)NC(=O)COC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=CC=C4Br,InChI: InChI=1/C23H22BrNO5/c24-18-8-4-5-9-19(18)30-21-13-29-20-12-16(10-11-17,(20)23(21)27)28-14-
[Synonyms]
ST5205697
[Structure]
ST5205697 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxy-N-cyclohexylacet

[ Properties Computed from Structure]
Molecular Weight472.32848 [g/mol]
Molecular FormulaC23H22BrNO5
XLogP5.2
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass471.068135
MonoIsotopic Mass471.068135
Topological Polar Surface Area73.9
Heavy Atom Count30
Formal Charge0
Complexity648
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: 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxy-N-cyclohexylacetamide
Canonical SMILES: C1CCC(CC1)NC(=O)COC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=CC=C4Br
InChI: InChI=1/C23H22BrNO5/c24-18-8-4-5-9-19(18)30-21-13-29-20-12-16(10-11-17
(20)23(21)27)28-14-22(26)25-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2,
(H,25,26)/f/h25H

 
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