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Oprea1_357035,Oprea1_628896, propan-2-yl,2-[[5-[[2-[(4-ethoxyphenyl)am

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摘 要:Oprea1_357035,Oprea1_628896, propan-2-yl,2-[[5-[[2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]acetate,Canonical SMILES: CCOC1=CC=C(C=C1)NC2=NC(=CS2)CC3=NN=C(N3C)SCC(=O)OC(C)C,InChI: InChI=1/C20H25N5O3S2/c1-
[Synonyms]
Oprea1_357035
Oprea1_628896

[Structure]
Oprea1_357035,Oprea1_628896, propan-2-yl,2-[[5-[[2-[(4-ethoxyphenyl)am

[ Properties Computed from Structure]
Molecular Weight447.5742 [g/mol]
Molecular FormulaC20H25N5O3S2
XLogP4.6
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count11
Tautomer Count2
Exact Mass447.139881
MonoIsotopic Mass447.139881
Topological Polar Surface Area91.2
Heavy Atom Count30
Formal Charge0
Complexity537
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: propan-2-yl
2-[[5-[[2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl]methyl]-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]acetate
Canonical SMILES: CCOC1=CC=C(C=C1)NC2=NC(=CS2)CC3=NN=C(N3C)SCC(=O)OC(C)C
InChI: InChI=1/C20H25N5O3S2/c1-5-27-16-8-6-14(7-9-16)21-19-22-15(11-29-19)10-
17-23-24-20(25(17)4)30-12-18(26)28-13(2)3/h6-9,11,13H,5,10,12H2,1-4H3,
(H,21,22)/f/h21H

 
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