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1144035-45-9 | 1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3,4-dichlorophenyl)methyl ester
CAS No: 1144035-45-9 Catalog No: AG000B8X MDL No:
Product Description
Catalog Number:
AG000B8X
Chemical Name:
1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3,4-dichlorophenyl)methyl ester
CAS Number:
1144035-45-9
Molecular Formula:
C22H21Cl2N3O5
Molecular Weight:
478.3252
IUPAC Name:
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
InChI:
InChI=1S/C22H21Cl2N3O5/c23-16-3-1-14(11-17(16)24)13-31-22(30)27-9-7-26(8-10-27)6-5-19(28)15-2-4-18-20(12-15)32-21(29)25-18/h1-4,11-12H,5-10,13H2,(H,25,29)
InChI Key:
VDVHVSXXMAAGKZ-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)CCC(=O)c1ccc2c(c1)oc(=O)[nH]2)OCc1ccc(c(c1)Cl)Cl
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
477.086g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
478.326g/mol
Monoisotopic Mass:
477.086g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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