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N-(4,5-dimethyl-1,,3-thiazol-2-yl)-3-[3-methoxy-4-(phenylmethoxy)phen

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摘 要: N-(4,5-dimethyl-1,,3-thiazol-2-yl)-3-[3-methoxy-4-(phenylmethoxy)phenyl]prop-2-enamide,Canonical SMILES: CC1=C(SC(=N1)NC(=O)C=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)C,InChI: InChI=1/C22H22N2O3S/c1-15-16(2)28-22(23-15)24-21(25)12-10-17-9-11-19(20,(13-17)26-
[Synonyms]

[Structure]
 N-(4,5-dimethyl-1,,3-thiazol-2-yl)-3-[3-methoxy-4-(phenylmethoxy)phen

[ Properties Computed from Structure]
Molecular Weight394.48668 [g/mol]
Molecular FormulaC22H22N2O3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count3
Exact Mass394.135113
MonoIsotopic Mass394.135113
Topological Polar Surface Area60.5
Heavy Atom Count28
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(4,5-dimethyl-1,
3-thiazol-2-yl)-3-[3-methoxy-4-(phenylmethoxy)phenyl]prop-2-enamide
Canonical SMILES: CC1=C(SC(=N1)NC(=O)C=CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)C
InChI: InChI=1/C22H22N2O3S/c1-15-16(2)28-22(23-15)24-21(25)12-10-17-9-11-19(20
(13-17)26-3)27-14-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,23,24,25)/f/h24H

 
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