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(E)-3-(3,4-diethoxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,,4-thiadiazol-

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摘 要: (E)-3-(3,4-diethoxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,,4-thiadiazol-2-yl]prop-2-enamide,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=NN=C(S2)C3CCCO3)OCC,Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=NN=C(S2)[C@H]3CCCO3)OCC,InChI: InChI=1/C19H23
[Synonyms]

[Structure]
 (E)-3-(3,4-diethoxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,,4-thiadiazol-

[ Properties Computed from Structure]
Molecular Weight389.46862 [g/mol]
Molecular FormulaC19H23N3O4S
XLogP3.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count6
Exact Mass389.140927
MonoIsotopic Mass389.140927
Topological Polar Surface Area82.6
Heavy Atom Count27
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-3-(3,4-diethoxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,
4-thiadiazol-2-yl]prop-2-enamide
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=NN=C(S2)C3CCCO3)OCC
Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=NN=C(S2)[C@H]3CCCO3)OCC
InChI: InChI=1/C19H23N3O4S/c1-3-24-14-9-7-13(12-16(14)25-4-2)8-10-17(23)20-19-
22-21-18(27-19)15-6-5-11-26-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,20,22,
23)/b10-8+/t15-/m1/s1/f/h20H

 
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