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STK173158,ZINC00881590,BAS 02818742,AG-690/15429993,1-(3,4-Dimethoxy-b

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摘 要:STK173158,ZINC00881590,BAS 02818742,AG-690/15429993,1-(3,4-Dimethoxy-benzoyl)-3-[4-(5,7-dimethyl-benzooxazol-2-yl)-phenyl]-thiourea, N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,,4-dimethoxybenzamide,Canonical SMILES: CC1=CC(=C2C(=
[Synonyms]
STK173158
ZINC00881590
BAS 02818742
AG-690/15429993
1-(3,4-Dimethoxy-benzoyl)-3-[4-(5,7-dimethyl-benzooxazol-2-yl)-phenyl]-thiourea

[Structure]
STK173158,ZINC00881590,BAS 02818742,AG-690/15429993,1-(3,4-Dimethoxy-b

[ Properties Computed from Structure]
Molecular Weight461.53282 [g/mol]
Molecular FormulaC25H23N3O4S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count11
Exact Mass461.140927
MonoIsotopic Mass461.140927
Topological Polar Surface Area85.6
Heavy Atom Count33
Formal Charge0
Complexity687
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-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,
4-dimethoxybenzamide
Canonical SMILES: CC1=CC(=C2C(=C1)N=C(O2)C3=CC=C(C=C3)NC(=S)NC(=O)C4=CC(=C(C=C4)OC)OC)C
InChI: InChI=1/C25H23N3O4S/c1-14-11-15(2)22-19(12-14)27-24(32-22)16-5-8-18(9-6-
16)26-25(33)28-23(29)17-7-10-20(30-3)21(13-17)31-4/h5-13H,1-4H3,(H2,26,
28,29,33)/f/h26,28H

 
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