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Oprea1_153487,Oprea1_634574,ASN 04360000, 2-[2-[2-[(2,,6-dimethylpheny

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摘 要:Oprea1_153487,Oprea1_634574,ASN 04360000, 2-[2-[2-[(2,,6-dimethylphenyl)amino]-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-,1-yl]-N-(2,4,6-trimethylphenyl)acetamide,Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC=C(N2CC(=O)NC3=C(C=C(C=C3C)C)C)C4=
[Synonyms]
Oprea1_153487
Oprea1_634574
ASN 04360000

[Structure]
Oprea1_153487,Oprea1_634574,ASN 04360000, 2-[2-[2-[(2,,6-dimethylpheny

[ Properties Computed from Structure]
Molecular Weight530.656143 [g/mol]
Molecular FormulaC30H31FN4O2S
XLogP5.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass530.215175
MonoIsotopic Mass530.215175
Topological Polar Surface Area76
Heavy Atom Count38
Formal Charge0
Complexity772
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-(2,4,6-trimethylphenyl)acetamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)CSC2=NC=C(N2CC(=O)NC3=C(C=C(C=C3C)C)C)C4=CC=C(C=
C4)F
InChI: InChI=1/C30H31FN4O2S/c1-18-13-21(4)29(22(5)14-18)33-26(36)16-35-25(23-9-
11-24(31)12-10-23)15-32-30(35)38-17-27(37)34-28-19(2)7-6-8-20(28)3/h6-
15H,16-17H2,1-5H3,(H,33,36)(H,34,37)/f/h33-34H

 
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