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CBKinase1_010090,CBKinase1_022490,ST5205685, N-(4-chlorophenyl)-4-[2-[

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摘 要:CBKinase1_010090,CBKinase1_022490,ST5205685, N-(4-chlorophenyl)-4-[2-[(2,,5-dimethoxyphenyl)amino]-2-oxoethoxy]benzamide,Canonical SMILES: COC1=CC(=C(C=C1)OC)NC(=O)COC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl,InChI: InChI=1/C23H21ClN2O5/c1-29-19-11-12-21(30-
[Synonyms]
CBKinase1_010090
CBKinase1_022490
ST5205685

[Structure]
CBKinase1_010090,CBKinase1_022490,ST5205685, N-(4-chlorophenyl)-4-[2-[

[ Properties Computed from Structure]
Molecular Weight440.87624 [g/mol]
Molecular FormulaC23H21ClN2O5
XLogP4.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass440.1139
MonoIsotopic Mass440.1139
Topological Polar Surface Area85.9
Heavy Atom Count31
Formal Charge0
Complexity576
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: N-(4-chlorophenyl)-4-[2-[(2,
5-dimethoxyphenyl)amino]-2-oxoethoxy]benzamide
Canonical SMILES: COC1=CC(=C(C=C1)OC)NC(=O)COC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)Cl
InChI: InChI=1/C23H21ClN2O5/c1-29-19-11-12-21(30-2)20(13-19)26-22(27)14-31-18-
9-3-15(4-10-18)23(28)25-17-7-5-16(24)6-8-17/h3-13H,14H2,1-2H3,(H,25,
28)(H,26,27)/f/h25-26H

 
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