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Oprea1_359550,Oprea1_867521,ASN 04359976, 2-[2-[2-[(2,,6-dimethylpheny

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摘 要:Oprea1_359550,Oprea1_867521,ASN 04359976, 2-[2-[2-[(2,,6-dimethylphenyl)amino]-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-,1-yl]-N-(2-methoxyphenyl)acetamide,Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC=C(N2CC(=O)NC3=CC=CC=C3OC)C4=CC=C(C=C4)F
[Synonyms]
Oprea1_359550
Oprea1_867521
ASN 04359976

[Structure]
Oprea1_359550,Oprea1_867521,ASN 04359976, 2-[2-[2-[(2,,6-dimethylpheny

[ Properties Computed from Structure]
Molecular Weight518.602383 [g/mol]
Molecular FormulaC28H27FN4O3S
XLogP4.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count4
Exact Mass518.17879
MonoIsotopic Mass518.17879
Topological Polar Surface Area85.3
Heavy Atom Count37
Formal Charge0
Complexity743
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-[2-[2-[(2,
6-dimethylphenyl)amino]-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-
1-yl]-N-(2-methoxyphenyl)acetamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC=C(N2CC(=O)NC3=CC=CC=C3OC)C4=CC=C(C=C4)F
InChI: InChI=1/C28H27FN4O3S/c1-18-7-6-8-19(2)27(18)32-26(35)17-37-28-30-15-23
(20-11-13-21(29)14-12-20)33(28)16-25(34)31-22-9-4-5-10-24(22)36-3/h4-
15H,16-17H2,1-3H3,(H,31,34)(H,32,35)/f/h31-32H

 
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