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Oprea1_030761,ASN 04394641, N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoe

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摘 要:Oprea1_030761,ASN 04394641, N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide,Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C)C,InChI: InChI=1/C24H23N5O3S
[Synonyms]
Oprea1_030761
ASN 04394641

[Structure]
Oprea1_030761,ASN 04394641, N-[4-[2-[(2,4-dimethylphenyl)amino]-2-oxoe

[ Properties Computed from Structure]
Molecular Weight461.53612 [g/mol]
Molecular FormulaC24H23N5O3S
XLogP3.1
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count6
Exact Mass461.15216
MonoIsotopic Mass461.15216
Topological Polar Surface Area104
Heavy Atom Count33
Formal Charge0
Complexity790
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-[2-[(2,4-dimethylphenyl)amino]-2-oxoethyl]-1,
3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)CC2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C)C
InChI: InChI=1/C24H23N5O3S/c1-14-8-9-20(15(2)10-14)26-21(30)11-17-13-33-24(25-
17)27-22(31)12-29-23(32)19-7-5-4-6-18(19)16(3)28-29/h4-10,13H,11-12H2,
1-3H3,(H,26,30)(H,25,27,31)/f/h26-27H

 
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