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113944-05-1 | Isoxazolidine, 3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-5-[[(4-methylphenyl)thio]methyl]-, (3R,5R)-rel-
CAS No: 113944-05-1 Catalog No: AG000A4B MDL No:
Product Description
Catalog Number:
AG000A4B
Chemical Name:
Isoxazolidine, 3-(4-chlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-5-[[(4-methylphenyl)thio]methyl]-, (3R,5R)-rel-
CAS Number:
113944-05-1
Molecular Formula:
C22H24ClN3OS
Molecular Weight:
413.9635
IUPAC Name:
3-(4-chlorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazolidine
InChI:
InChI=1S/C22H24ClN3OS/c1-17-3-9-21(10-4-17)28-14-20-13-22(25(2)27-20,15-26-12-11-24-16-26)18-5-7-19(23)8-6-18/h3-12,16,20H,13-15H2,1-2H3
InChI Key:
CZCOAEUOUOJROA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)SC[C@@H]1ON([C@@](C1)(Cn1ccnc1)c1ccc(cc1)Cl)C
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.133g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
413.964g/mol
Monoisotopic Mass:
413.133g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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