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4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]quinazoline,Canonical SMIL

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摘 要: 4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]quinazoline,Canonical SMILES: CC1=CC(=C(C(=C1)Cl)OCCCOC2=NC=NC3=CC=CC=C32)Cl,InChI: InChI=1/C18H16Cl2N2O2/c1-12-9-14(19)17(15(20)10-12)23-7-4-8-24-18-13-5-,2-3-6-16(13)21-11-22-18/h2-3,5-6,9-11H,4,7-8H2,1H3
[Synonyms]

[Structure]
 4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]quinazoline,Canonical SMIL

[ Properties Computed from Structure]
Molecular Weight363.23784 [g/mol]
Molecular FormulaC18H16Cl2N2O2
XLogP5.5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass362.058883
MonoIsotopic Mass362.058883
Topological Polar Surface Area44.2
Heavy Atom Count24
Formal Charge0
Complexity376
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: 4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]quinazoline
Canonical SMILES: CC1=CC(=C(C(=C1)Cl)OCCCOC2=NC=NC3=CC=CC=C32)Cl
InChI: InChI=1/C18H16Cl2N2O2/c1-12-9-14(19)17(15(20)10-12)23-7-4-8-24-18-13-5-
2-3-6-16(13)21-11-22-18/h2-3,5-6,9-11H,4,7-8H2,1H3

 
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