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ZINC00881514,BAS 02818659,1-(3,4-Dimethoxy-benzoyl)-3-(2-pyridin-3-yl-

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摘 要:ZINC00881514,BAS 02818659,1-(3,4-Dimethoxy-benzoyl)-3-(2-pyridin-3-yl-benzooxazol-5-yl)-thiourea, 3,4-dimethoxy-N-[(2-pyridin-3-yl-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=CN=C
[Synonyms]
ZINC00881514
BAS 02818659
1-(3,4-Dimethoxy-benzoyl)-3-(2-pyridin-3-yl-benzooxazol-5-yl)-thiourea

[Structure]
ZINC00881514,BAS 02818659,1-(3,4-Dimethoxy-benzoyl)-3-(2-pyridin-3-yl-

[ Properties Computed from Structure]
Molecular Weight434.46772 [g/mol]
Molecular FormulaC22H18N4O4S
XLogP2.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count5
Exact Mass434.104876
MonoIsotopic Mass434.104876
Topological Polar Surface Area98.5
Heavy Atom Count31
Formal Charge0
Complexity639
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-pyridin-3-yl-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=CN=CC=C4)OC
InChI: InChI=1/C22H18N4O4S/c1-28-18-7-5-13(10-19(18)29-2)20(27)26-22(31)24-15-
6-8-17-16(11-15)25-21(30-17)14-4-3-9-23-12-14/h3-12H,1-2H3,(H2,24,26,27,
31)/f/h24,26H

 
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