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BRN 1157531,LS-94417,4-Morpholinevaleronitrile, alpha-isopropyl-alpha-

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摘 要:BRN 1157531,LS-94417,4-Morpholinevaleronitrile, alpha-isopropyl-alpha-1-naphthyl-,alpha-Isopropyl-alpha-(3-morpholinopropyl)-1-naphthaleneacetonitrile,1-NAPHTHALENEACETONITRILE, alpha-ISOPROPYL-alpha-(3-MORPHOLINOPROPYL)-,13326-38-0, 5-morpholin-4-yl
[Synonyms]
BRN 1157531
LS-94417
4-Morpholinevaleronitrile, alpha-isopropyl-alpha-1-naphthyl-
alpha-Isopropyl-alpha-(3-morpholinopropyl)-1-naphthaleneacetonitrile
1-NAPHTHALENEACETONITRILE, alpha-ISOPROPYL-alpha-(3-MORPHOLINOPROPYL)-
13326-38-0

[Structure]
BRN 1157531,LS-94417,4-Morpholinevaleronitrile, alpha-isopropyl-alpha-

[ Properties Computed from Structure]
Molecular Weight336.47052 [g/mol]
Molecular FormulaC22H28N2O
XLogP4.6
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass336.220164
MonoIsotopic Mass336.220164
Topological Polar Surface Area36.3
Heavy Atom Count25
Formal Charge0
Complexity462
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-morpholin-4-yl-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile
Canonical SMILES: CC(C)C(CCCN1CCOCC1)(C#N)C2=CC=CC3=CC=CC=C32
InChI: InChI=1/C22H28N2O/c1-18(2)22(17-23,
11-6-12-24-13-15-25-16-14-24)21-10-5-8-19-7-3-4-9-20(19)21/h3-5,7-10,
18H,6,11-16H2,1-2H3

 
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