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Oprea1_044438,STK336767,ZINC00917753,BAS 03596715, N-[3-[[2-(4-propan-

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摘 要:Oprea1_044438,STK336767,ZINC00917753,BAS 03596715, N-[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]thiophene-2-,carboxamide,Canonical SMILES: CC(C)C1=CC=C(C=C1)OCC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CS3,InChI: InChI=1/C22H22N2O3S/c1-15(2)16-8-10-19(11-9
[Synonyms]
Oprea1_044438
STK336767
ZINC00917753
BAS 03596715

[Structure]
Oprea1_044438,STK336767,ZINC00917753,BAS 03596715, N-[3-[[2-(4-propan-

[ Properties Computed from Structure]
Molecular Weight394.48668 [g/mol]
Molecular FormulaC22H22N2O3S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass394.135113
MonoIsotopic Mass394.135113
Topological Polar Surface Area67.4
Heavy Atom Count28
Formal Charge0
Complexity520
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-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]thiophene-2-
carboxamide
Canonical SMILES: CC(C)C1=CC=C(C=C1)OCC(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=CS3
InChI: InChI=1/C22H22N2O3S/c1-15(2)16-8-10-19(11-9-16)27-14-21(25)23-17-5-3-6-
18(13-17)24-22(26)20-7-4-12-28-20/h3-13,15H,14H2,1-2H3,(H,23,25)(H,24,
26)/f/h23-24H

 
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