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Oprea1_178496,Oprea1_750219,MLS000566519,ASN 04360058,SMR000172739,N-(

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摘 要:Oprea1_178496,Oprea1_750219,MLS000566519,ASN 04360058,SMR000172739,N-(4-Acetylamino-phenyl)-2-[2-[(2,6-dimethyl-phenylcarbamoyl)-methylsulfanyl]-5-(4-fluoro-phenyl)-imidazol-1-yl]-acetamide, N-(4-acetamidophenyl)-2-[2-[2-[(2,,6-dimethylphenyl)amino]-
[Synonyms]
Oprea1_178496
Oprea1_750219
MLS000566519
ASN 04360058
SMR000172739
N-(4-Acetylamino-phenyl)-2-[2-[(2,6-dimethyl-phenylcarbamoyl)-methylsulfanyl]-5-(4-fluoro-phenyl)-imidazol-1-yl]-acetamide

[Structure]
Oprea1_178496,Oprea1_750219,MLS000566519,ASN 04360058,SMR000172739,N-(

[ Properties Computed from Structure]
Molecular Weight545.627723 [g/mol]
Molecular FormulaC29H28FN5O3S
XLogP3.6
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count8
Exact Mass545.189689
MonoIsotopic Mass545.189689
Topological Polar Surface Area105
Heavy Atom Count39
Formal Charge0
Complexity824
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-acetamidophenyl)-2-[2-[2-[(2,
6-dimethylphenyl)amino]-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-
1-yl]acetamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC=C(N2CC(=O)NC3=CC=C(C=C3)NC(=O)C)C4=CC=C
(C=C4)F
InChI: InChI=1/C29H28FN5O3S/c1-18-5-4-6-19(2)28(18)34-27(38)17-39-29-31-15-25
(21-7-9-22(30)10-8-21)35(29)16-26(37)33-24-13-11-23(12-14-24)32-20(3)36/
h4-15H,16-17H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/f/h32-34H

 
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