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[2-(2,3-dihydro-1,4-benzodioxin-7-ylcarbamoylamino)-2-oxoethyl],3,5-d

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摘 要: [2-(2,3-dihydro-1,4-benzodioxin-7-ylcarbamoylamino)-2-oxoethyl],3,5-dichlorobenzoate,Canonical SMILES: C1COC2=C(O1)C=CC(=C2)NC(=O)NC(=O)COC(=O)C3=CC(=CC(=C3)Cl)Cl,InChI: InChI=1/C18H14Cl2N2O6/c19-11-5-10(6-12(20)7-11)17(24)28-9-16(23)22-18,(25)21-13
[Synonyms]

[Structure]
 [2-(2,3-dihydro-1,4-benzodioxin-7-ylcarbamoylamino)-2-oxoethyl],3,5-d

[ Properties Computed from Structure]
Molecular Weight425.21956 [g/mol]
Molecular FormulaC18H14Cl2N2O6
XLogP4.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count5
Exact Mass424.022892
MonoIsotopic Mass424.022892
Topological Polar Surface Area103
Heavy Atom Count28
Formal Charge0
Complexity582
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: [2-(2,3-dihydro-1,4-benzodioxin-7-ylcarbamoylamino)-2-oxoethyl]
3,5-dichlorobenzoate
Canonical SMILES: C1COC2=C(O1)C=CC(=C2)NC(=O)NC(=O)COC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI: InChI=1/C18H14Cl2N2O6/c19-11-5-10(6-12(20)7-11)17(24)28-9-16(23)22-18
(25)21-13-1-2-14-15(8-13)27-4-3-26-14/h1-2,5-8H,3-4,9H2,(H2,21,22,23,
25)/f/h21-22H

 
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