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Oprea1_224642,STK066772,ZINC00881552,BAS 02818715,AG-690/15429967,1-(3

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摘 要:Oprea1_224642,STK066772,ZINC00881552,BAS 02818715,AG-690/15429967,1-(3,4-Dimethoxy-benzoyl)-3-[3-(5-ethyl-benzooxazol-2-yl)-phenyl]-thiourea, N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,,4-dimethoxybenzamide,Canonical SMILES: CCC1=CC2=
[Synonyms]
Oprea1_224642
STK066772
ZINC00881552
BAS 02818715
AG-690/15429967
1-(3,4-Dimethoxy-benzoyl)-3-[3-(5-ethyl-benzooxazol-2-yl)-phenyl]-thiourea

[Structure]
Oprea1_224642,STK066772,ZINC00881552,BAS 02818715,AG-690/15429967,1-(3

[ Properties Computed from Structure]
Molecular Weight461.53282 [g/mol]
Molecular FormulaC25H23N3O4S
XLogP4.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count5
Exact Mass461.140927
MonoIsotopic Mass461.140927
Topological Polar Surface Area85.6
Heavy Atom Count33
Formal Charge0
Complexity680
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-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: CCC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1/C25H23N3O4S/c1-4-15-8-10-20-19(12-15)27-24(32-20)17-6-5-7-18(13-
17)26-25(33)28-23(29)16-9-11-21(30-2)22(14-16)31-3/h5-14H,4H2,1-3H3,(H2,
26,28,29,33)/f/h26,28H

 
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