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3-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]quinazolin-4-one; oxalic

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摘 要: 3-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]quinazolin-4-one; oxalic,acid,Canonical SMILES: CC1=CC(=C(C(=C1)Br)OCCCCN2C=NC3=CC=CC=C3C2=O)Cl.C(=O)(C(=O)O)O,InChI: InChI=1/C19H18BrClN2O2.C2H2O4/c1-13-10-15(20)18(16(21)11-13)25-9-5-4-8-,23-12-22-17-7-
[Synonyms]

[Structure]
 3-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]quinazolin-4-one; oxalic

[ Properties Computed from Structure]
Molecular Weight511.7503 [g/mol]
Molecular FormulaC21H20BrClN2O6
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass510.019327
MonoIsotopic Mass510.019327
Topological Polar Surface Area117
Heavy Atom Count31
Formal Charge0
Complexity562
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 3-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]quinazolin-4-one; oxalic
acid
Canonical SMILES: CC1=CC(=C(C(=C1)Br)OCCCCN2C=NC3=CC=CC=C3C2=O)Cl.C(=O)(C(=O)O)O
InChI: InChI=1/C19H18BrClN2O2.C2H2O4/c1-13-10-15(20)18(16(21)11-13)25-9-5-4-8-
23-12-22-17-7-3-2-6-14(17)19(23)24;3-1(4)2(5)6/h2-3,6-7,10-12H,4-5,
8-9H2,1H3;(H,3,4)(H,5,6)/f/h;3,5H

 
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