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Oprea1_440746 N-(2,,5-diethoxyphenyl)-2-(1-methyl-5-phenylimidazol-2-y

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摘 要:Oprea1_440746 N-(2,,5-diethoxyphenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide,Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NC=C(N2C)C3=CC=CC=C3,InChI: InChI=1/C22H25N3O3S/c1-4-27-17-11-12-20(28-5-2)18(13-17)24-21(26)15-29-,22-23-14-1
[Synonyms]
Oprea1_440746
[Structure]
Oprea1_440746 N-(2,,5-diethoxyphenyl)-2-(1-methyl-5-phenylimidazol-2-y

[ Properties Computed from Structure]
Molecular Weight411.5172 [g/mol]
Molecular FormulaC22H25N3O3S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count2
Exact Mass411.161662
MonoIsotopic Mass411.161662
Topological Polar Surface Area65.4
Heavy Atom Count29
Formal Charge0
Complexity504
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-(2,
5-diethoxyphenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
Canonical SMILES: CCOC1=CC(=C(C=C1)OCC)NC(=O)CSC2=NC=C(N2C)C3=CC=CC=C3
InChI: InChI=1/C22H25N3O3S/c1-4-27-17-11-12-20(28-5-2)18(13-17)24-21(26)15-29-
22-23-14-19(25(22)3)16-9-7-6-8-10-16/h6-14H,4-5,15H2,1-3H3,(H,24,
26)/f/h24H

 
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