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3-(cyclohexyl-methylamino)-4-phenylsulfanyl-1-(4-propan-2-ylphenyl),p

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摘 要: 3-(cyclohexyl-methylamino)-4-phenylsulfanyl-1-(4-propan-2-ylphenyl),pyrrole-2,5-dione,Canonical SMILES: CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N(C)C4CCCCC4,InChI: InChI=1/C26H30N2O2S/c1-18(2)19-14-16-21(17-15-19)28-25(29)23(27(3)20-10-,6-4-
[Synonyms]

[Structure]
 3-(cyclohexyl-methylamino)-4-phenylsulfanyl-1-(4-propan-2-ylphenyl),p

[ Properties Computed from Structure]
Molecular Weight434.5936 [g/mol]
Molecular FormulaC26H30N2O2S
XLogP6.9
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass434.202799
MonoIsotopic Mass434.202799
Topological Polar Surface Area40.6
Heavy Atom Count31
Formal Charge0
Complexity684
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: 3-(cyclohexyl-methylamino)-4-phenylsulfanyl-1-(4-propan-2-ylphenyl)
pyrrole-2,5-dione
Canonical SMILES: CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C2=O)SC3=CC=CC=C3)N(C)C4CCCCC4
InChI: InChI=1/C26H30N2O2S/c1-18(2)19-14-16-21(17-15-19)28-25(29)23(27(3)20-10-
6-4-7-11-20)24(26(28)30)31-22-12-8-5-9-13-22/h5,8-9,12-18,20H,4,6-7,
10-11H2,1-3H3

 
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