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Oprea1_660562,T0503-1841, 9-(3,,4-dichlorophenyl)-4-diethylamino-10-mo

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摘 要:Oprea1_660562,T0503-1841, 9-(3,,4-dichlorophenyl)-4-diethylamino-10-morpholin-4-yl-10-oxo-7-oxa-9-aza-,10λ5-phosphabicyclo[4.4.0]deca-1(6),2,4-trien-8-one,Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)P(=O)(N(C(=O)O2)C3=CC(=C(C=C3)Cl)Cl)N4CCOCC4,InChI:
[Synonyms]
Oprea1_660562
T0503-1841

[Structure]
Oprea1_660562,T0503-1841, 9-(3,,4-dichlorophenyl)-4-diethylamino-10-mo

[ Properties Computed from Structure]
Molecular Weight484.312721 [g/mol]
Molecular FormulaC21H24Cl2N3O4P
XLogP4.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass483.088148
MonoIsotopic Mass483.088148
Topological Polar Surface Area62.3
Heavy Atom Count31
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 9-(3,
4-dichlorophenyl)-4-diethylamino-10-morpholin-4-yl-10-oxo-7-oxa-9-aza-
10λ5-phosphabicyclo[4.4.0]deca-1(6),2,4-trien-8-one
Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)P(=O)(N(C(=O)O2)C3=CC(=C(C=C3)Cl)Cl)N4CCOCC4
InChI: InChI=1/C21H24Cl2N3O4P/c1-3-24(4-2)15-6-8-20-19(14-15)30-21(27)26(16-5-
7-17(22)18(23)13-16)31(20,28)25-9-11-29-12-10-25/h5-8,13-14H,3-4,9-12H2,
1-2H3

 
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