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ethyl,4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline-6-carb

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摘 要: ethyl,4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate,Canonical SMILES: CCN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)C(=O)OCC)C(F)(F)F,InChI: InChI=1/C18H21F3N4O2/c1-3-24-7-9-25(10-8-24)15-13-11-12(16(26)27-4-2)5-,6-14(13)22-17(23-15)18(
[Synonyms]

[Structure]
 ethyl,4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline-6-carb

[ Properties Computed from Structure]
Molecular Weight382.38015 [g/mol]
Molecular FormulaC18H21F3N4O2
XLogP3.5
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count5
Exact Mass382.161661
MonoIsotopic Mass382.161661
Topological Polar Surface Area58.6
Heavy Atom Count27
Formal Charge0
Complexity511
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: ethyl
4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate
Canonical SMILES: CCN1CCN(CC1)C2=NC(=NC3=C2C=C(C=C3)C(=O)OCC)C(F)(F)F
InChI: InChI=1/C18H21F3N4O2/c1-3-24-7-9-25(10-8-24)15-13-11-12(16(26)27-4-2)5-
6-14(13)22-17(23-15)18(19,20)21/h5-6,11H,3-4,7-10H2,1-2H3

 
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