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87653-37-0 | Urea, N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-N,N-diphenyl-
CAS No: 87653-37-0 Catalog No: AG004O1Q MDL No:
Product Description
Catalog Number:
AG004O1Q
Chemical Name:
Urea, N'-[4-(6-oxo-3-phenyl-1(6H)-pyridazinyl)butyl]-N,N-diphenyl-
CAS Number:
87653-37-0
Molecular Formula:
C27H26N4O2
Molecular Weight:
438.5209
IUPAC Name:
3-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-1,1-diphenylurea
InChI:
InChI=1S/C27H26N4O2/c32-26-19-18-25(22-12-4-1-5-13-22)29-30(26)21-11-10-20-28-27(33)31(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-19H,10-11,20-21H2,(H,28,33)
InChI Key:
DOUMXIJGXXVJRN-UHFFFAOYSA-N
SMILES:
O=C(N(c1ccccc1)c1ccccc1)NCCCCn1nc(ccc1=O)c1ccccc1
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.206g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
438.531g/mol
Monoisotopic Mass:
438.206g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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