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Oprea1_089556,Oprea1_811290,ASN 05113985, 3-(2-chlorophenyl)-1-cyclohe

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摘 要:Oprea1_089556,Oprea1_811290,ASN 05113985, 3-(2-chlorophenyl)-1-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]urea,Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=CC=C5Cl,InChI: InChI=1/C25H26ClN3
[Synonyms]
Oprea1_089556
Oprea1_811290
ASN 05113985

[Structure]
Oprea1_089556,Oprea1_811290,ASN 05113985, 3-(2-chlorophenyl)-1-cyclohe

[ Properties Computed from Structure]
Molecular Weight467.94464 [g/mol]
Molecular FormulaC25H26ClN3O4
XLogP4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass467.161184
MonoIsotopic Mass467.161184
Topological Polar Surface Area79.9
Heavy Atom Count33
Formal Charge0
Complexity756
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-(2-chlorophenyl)-1-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]urea
Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=CC=C5Cl
InChI: InChI=1/C25H26ClN3O4/c26-19-8-4-5-9-20(19)28-25(31)29(18-6-2-1-3-7-18)
15-17-12-16-13-22-23(33-11-10-32-22)14-21(16)27-24(17)30/h4-5,8-9,12-14,
18H,1-3,6-7,10-11,15H2,(H,27,30)(H,28,31)/f/h27-28H

 
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