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Oprea1_654183,STOCK2S-83685,ZINC00881732,BAS 02819248,AG-690/15430152,

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摘 要:Oprea1_654183,STOCK2S-83685,ZINC00881732,BAS 02819248,AG-690/15430152,1-[4-(6-Methyl-benzooxazol-2-yl)-phenyl]-3-(3,4,5-trimethoxy-benzoyl)-thiourea, 3,4,5-trimethoxy-N-[[4-(6-methyl-1,,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide,Canonical SMILE
[Synonyms]
Oprea1_654183
STOCK2S-83685
ZINC00881732
BAS 02819248
AG-690/15430152
1-[4-(6-Methyl-benzooxazol-2-yl)-phenyl]-3-(3,4,5-trimethoxy-benzoyl)-thiourea

[Structure]
Oprea1_654183,STOCK2S-83685,ZINC00881732,BAS 02819248,AG-690/15430152,

[ Properties Computed from Structure]
Molecular Weight477.53222 [g/mol]
Molecular FormulaC25H23N3O5S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count11
Exact Mass477.135842
MonoIsotopic Mass477.135842
Topological Polar Surface Area94.9
Heavy Atom Count34
Formal Charge0
Complexity690
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: 3,4,5-trimethoxy-N-[[4-(6-methyl-1,
3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
Canonical SMILES: CC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI: InChI=1/C25H23N3O5S/c1-14-5-10-18-19(11-14)33-24(27-18)15-6-8-17(9-7-15)
26-25(34)28-23(29)16-12-20(30-2)22(32-4)21(13-16)31-3/h5-13H,1-4H3,(H2,
26,28,29,34)/f/h26,28H

 
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