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Oprea1_199470,ASN 03270473, 2-[[5-[(3-methoxyphenoxy)methyl]-4-(2-phen

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摘 要:Oprea1_199470,ASN 03270473, 2-[[5-[(3-methoxyphenoxy)methyl]-4-(2-phenylethyl)-1,2,,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide,Canonical SMILES: CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2CCC3=CC=CC=C3)COC4=CC=CC(=C4)OC,InChI: InChI=1/C24H25N
[Synonyms]
Oprea1_199470
ASN 03270473

[Structure]
Oprea1_199470,ASN 03270473, 2-[[5-[(3-methoxyphenoxy)methyl]-4-(2-phen

[ Properties Computed from Structure]
Molecular Weight495.617 [g/mol]
Molecular FormulaC24H25N5O3S2
XLogP5.1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count11
Tautomer Count3
Exact Mass495.139881
MonoIsotopic Mass495.139881
Topological Polar Surface Area91.2
Heavy Atom Count34
Formal Charge0
Complexity627
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: 2-[[5-[(3-methoxyphenoxy)methyl]-4-(2-phenylethyl)-1,2,
4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
Canonical SMILES: CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2CCC3=CC=CC=C3)COC4=CC=CC(=C4)OC
InChI: InChI=1/C24H25N5O3S2/c1-17-15-33-23(25-17)26-22(30)16-34-24-28-27-21(14-
32-20-10-6-9-19(13-20)31-2)29(24)12-11-18-7-4-3-5-8-18/h3-10,13,15H,
11-12,14,16H2,1-2H3,(H,25,26,30)/f/h26H

 
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