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150639-33-1 | 2-Oxazoleacetonitrile, 4,5-dihydro-4-phenyl-α-[(4S)-4-phenyl-2-oxazolidinylidene]-, (4S)-
CAS No: 150639-33-1 Catalog No: AG001MS6 MDL No:
Product Description
Catalog Number:
AG001MS6
Chemical Name:
2-Oxazoleacetonitrile, 4,5-dihydro-4-phenyl-α-[(4S)-4-phenyl-2-oxazolidinylidene]-, (4S)-
CAS Number:
150639-33-1
Molecular Formula:
C20H17N3O2
Molecular Weight:
331.3679
IUPAC Name:
(2Z)-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-[(4S)-4-phenyl-1,3-oxazolidin-2-ylidene]acetonitrile
InChI:
InChI=1S/C20H17N3O2/c21-11-16(19-22-17(12-24-19)14-7-3-1-4-8-14)20-23-18(13-25-20)15-9-5-2-6-10-15/h1-10,17-18,22H,12-13H2/b19-16-/t17-,18-/m1/s1
InChI Key:
QVVGSAYHUSBCQV-SRKGJJLTSA-N
SMILES:
N#CC(=C1OC[C@@H](N1)c1ccccc1)C1=N[C@H](CO1)c1ccccc1
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
331.132g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.375g/mol
Monoisotopic Mass:
331.132g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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