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Oprea1_582158,STK066843,ZINC00881648,BAS 02818831,AG-690/15430057,1-(3

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摘 要:Oprea1_582158,STK066843,ZINC00881648,BAS 02818831,AG-690/15430057,1-(3,4-Dimethoxy-benzoyl)-3-(2-phenyl-benzooxazol-5-yl)-thiourea, 3,4-dimethoxy-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide,Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC
[Synonyms]
Oprea1_582158
STK066843
ZINC00881648
BAS 02818831
AG-690/15430057
1-(3,4-Dimethoxy-benzoyl)-3-(2-phenyl-benzooxazol-5-yl)-thiourea

[Structure]
Oprea1_582158,STK066843,ZINC00881648,BAS 02818831,AG-690/15430057,1-(3

[ Properties Computed from Structure]
Molecular Weight433.47966 [g/mol]
Molecular FormulaC23H19N3O4S
XLogP3.9
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass433.109627
MonoIsotopic Mass433.109627
Topological Polar Surface Area85.6
Heavy Atom Count31
Formal Charge0
Complexity630
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: 3,4-dimethoxy-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
Canonical SMILES: COC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=CC=CC=C4)OC
InChI: InChI=1/C23H19N3O4S/c1-28-19-10-8-15(12-20(19)29-2)21(27)26-23(31)24-16-
9-11-18-17(13-16)25-22(30-18)14-6-4-3-5-7-14/h3-13H,1-2H3,(H2,24,26,27,
31)/f/h24,26H

 
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