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CBKinase1_006439,CBKinase1_018839,ZINC00646672,ST5200077,AP-906/423927

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摘 要:CBKinase1_006439,CBKinase1_018839,ZINC00646672,ST5200077,AP-906/42392739, N-(3-chloro-2-methylphenyl)-4-[2-[(4-fluorophenyl)amino]-2-oxoethoxy],benzamide,Canonical SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC=C(C=C3)F,InChI: InChI=1/C22H1
[Synonyms]
CBKinase1_006439
CBKinase1_018839
ZINC00646672
ST5200077
AP-906/42392739

[Structure]
CBKinase1_006439,CBKinase1_018839,ZINC00646672,ST5200077,AP-906/423927

[ Properties Computed from Structure]
Molecular Weight412.841323 [g/mol]
Molecular FormulaC22H18ClFN2O3
XLogP4.7
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass412.098998
MonoIsotopic Mass412.098998
Topological Polar Surface Area67.4
Heavy Atom Count29
Formal Charge0
Complexity548
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-(3-chloro-2-methylphenyl)-4-[2-[(4-fluorophenyl)amino]-2-oxoethoxy]
benzamide
Canonical SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1/C22H18ClFN2O3/c1-14-19(23)3-2-4-20(14)26-22(28)15-5-11-18(12-6-
15)29-13-21(27)25-17-9-7-16(24)8-10-17/h2-12H,13H2,1H3,(H,25,27)(H,26,
28)/f/h25-26H

 
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