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113614-54-3 | Isoxazolidine, 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-, cis- (9CI)
CAS No: 113614-54-3 Catalog No: AG00095D MDL No:
Product Description
Catalog Number:
AG00095D
Chemical Name:
Isoxazolidine, 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-3-(1H-imidazol-1-ylmethyl)-2-methyl-, cis- (9CI)
CAS Number:
113614-54-3
Molecular Formula:
C20H18Cl3N3O
Molecular Weight:
422.7354
IUPAC Name:
(3S,5S)-3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidine
InChI:
InChI=1S/C20H18Cl3N3O/c1-25-20(12-26-10-9-24-13-26,14-5-7-15(21)8-6-14)11-18(27-25)19-16(22)3-2-4-17(19)23/h2-10,13,18H,11-12H2,1H3/t18-,20+/m0/s1
InChI Key:
DLWGYWVYKHEBNZ-AZUAARDMSA-N
SMILES:
Clc1ccc(cc1)C1(Cn2cncc2)CC(ON1C)c1c(Cl)cccc1Cl
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
421.052g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
422.734g/mol
Monoisotopic Mass:
421.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
30.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Studies on antifungal agents. 23. Novel substituted 3,5-diphenyl-3-(1H-imidazol-1-ylmethyl)- 2-alkylisoxazolidine derivatives. | Journal of medicinal chemistry 19881001 |
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