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MLS001216420,STOCK5S-37571,SMR000544162, 2-(dimethylaminomethyl)-5,5-d

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摘 要:MLS001216420,STOCK5S-37571,SMR000544162, 2-(dimethylaminomethyl)-5,5-diethyl-1,6-dihydrobenzo[h]quinazolin-4-one,Canonical SMILES: CCC1(CC2=CC=CC=C2C3=C1C(=O)N=C(N3)CN(C)C)CC,InChI: InChI=1/C19H25N3O/c1-5-19(6-2)11-13-9-7-8-10-14(13)17-16(19)18(23)21
[Synonyms]
MLS001216420
STOCK5S-37571
SMR000544162

[Structure]
MLS001216420,STOCK5S-37571,SMR000544162, 2-(dimethylaminomethyl)-5,5-d

[ Properties Computed from Structure]
Molecular Weight311.4213 [g/mol]
Molecular FormulaC19H25N3O
XLogP3.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count3
Exact Mass311.199762
MonoIsotopic Mass311.199762
Topological Polar Surface Area44.7
Heavy Atom Count23
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-(dimethylaminomethyl)-5,5-diethyl-1,6-dihydrobenzo[h]quinazolin-4-one
Canonical SMILES: CCC1(CC2=CC=CC=C2C3=C1C(=O)N=C(N3)CN(C)C)CC
InChI: InChI=1/C19H25N3O/c1-5-19(6-2)11-13-9-7-8-10-14(13)17-16(19)18(23)21-15
(20-17)12-22(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,20,21,23)/f/h20H

 
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