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104608-38-0 | Phosphinic acid,[[4-(2-benzothiazolyl)phenyl]methyl](hexahydro-2-oxo-1H-azepin-1-yl)-, ethylester (9CI)
CAS No: 104608-38-0 Catalog No: AG007GZ3 MDL No:
Product Description
Catalog Number:
AG007GZ3
Chemical Name:
Phosphinic acid,[[4-(2-benzothiazolyl)phenyl]methyl](hexahydro-2-oxo-1H-azepin-1-yl)-, ethylester (9CI)
CAS Number:
104608-38-0
Molecular Formula:
C22H25N2O3PS
Molecular Weight:
428.4843
IUPAC Name:
1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]azepan-2-one
InChI:
InChI=1S/C22H25N2O3PS/c1-2-27-28(26,24-15-7-3-4-10-21(24)25)16-17-11-13-18(14-12-17)22-23-19-8-5-6-9-20(19)29-22/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3
InChI Key:
LYLDLQDRDBSOGP-UHFFFAOYSA-N
SMILES:
CCOP(=O)(N1CCCCCC1=O)Cc1ccc(cc1)c1nc2c(s1)cccc2
Properties
Complexity:
611
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.132g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
428.487g/mol
Monoisotopic Mass:
428.132g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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