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Oprea1_484143,ZINC00881670,ASN 03436126, N-(4-ethoxyphenyl)-2-[5-(4-me

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摘 要:Oprea1_484143,ZINC00881670,ASN 03436126, N-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl],sulfanylacetamide,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NC=C(N2C)C3=CC=C(C=C3)OC,InChI: InChI=1/C21H23N3O3S/c1-4-27-18-11-7-16(8-12-18)23
[Synonyms]
Oprea1_484143
ZINC00881670
ASN 03436126

[Structure]
Oprea1_484143,ZINC00881670,ASN 03436126, N-(4-ethoxyphenyl)-2-[5-(4-me

[ Properties Computed from Structure]
Molecular Weight397.49062 [g/mol]
Molecular FormulaC21H23N3O3S
XLogP3.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass397.146012
MonoIsotopic Mass397.146012
Topological Polar Surface Area65.4
Heavy Atom Count28
Formal Charge0
Complexity480
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-(4-ethoxyphenyl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]
sulfanylacetamide
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=O)CSC2=NC=C(N2C)C3=CC=C(C=C3)OC
InChI: InChI=1/C21H23N3O3S/c1-4-27-18-11-7-16(8-12-18)23-20(25)14-28-21-22-13-
19(24(21)2)15-5-9-17(26-3)10-6-15/h5-13H,4,14H2,1-3H3,(H,23,25)/f/h23H

 
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