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ZINC00882222,BAS 02822209,3,5-Diethoxy-N-(2-pyridin-4-yl-benzooxazol-5

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摘 要:ZINC00882222,BAS 02822209,3,5-Diethoxy-N-(2-pyridin-4-yl-benzooxazol-5-yl)-benzamide, 3,5-diethoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide,Canonical SMILES: CCOC1=CC(=CC(=C1)C(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=NC=C4)OCC,InChI: InChI=1/C23H21N3O4
[Synonyms]
ZINC00882222
BAS 02822209
3,5-Diethoxy-N-(2-pyridin-4-yl-benzooxazol-5-yl)-benzamide

[Structure]
ZINC00882222,BAS 02822209,3,5-Diethoxy-N-(2-pyridin-4-yl-benzooxazol-5

[ Properties Computed from Structure]
Molecular Weight403.43054 [g/mol]
Molecular FormulaC23H21N3O4
XLogP3.6
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass403.153206
MonoIsotopic Mass403.153206
Topological Polar Surface Area86.5
Heavy Atom Count30
Formal Charge0
Complexity543
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: 3,5-diethoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
Canonical SMILES: CCOC1=CC(=CC(=C1)C(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=NC=C4)OCC
InChI: InChI=1/C23H21N3O4/c1-3-28-18-11-16(12-19(14-18)29-4-2)22(27)25-17-5-6-
21-20(13-17)26-23(30-21)15-7-9-24-10-8-15/h5-14H,3-4H2,1-2H3,(H,25,
27)/f/h25H

 
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