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MLS000568561,ZINC03481968,SMR000154719,T5669544, 2-butyl-N-(2,3-dimeth

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摘 要:MLS000568561,ZINC03481968,SMR000154719,T5669544, 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide,Canonical SMILES: CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NC3=CC=CC(=C3C)C,InChI: InChI=1/C21H22N2O3/c1-4-5-11-23-20(25)16-10-9-15(12-17(16)21
[Synonyms]
MLS000568561
ZINC03481968
SMR000154719
T5669544

[Structure]
MLS000568561,ZINC03481968,SMR000154719,T5669544, 2-butyl-N-(2,3-dimeth

[ Properties Computed from Structure]
Molecular Weight350.41098 [g/mol]
Molecular FormulaC21H22N2O3
XLogP4.1
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass350.163043
MonoIsotopic Mass350.163043
Topological Polar Surface Area66.5
Heavy Atom Count26
Formal Charge0
Complexity562
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-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
Canonical SMILES: CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)NC3=CC=CC(=C3C)C
InChI: InChI=1/C21H22N2O3/c1-4-5-11-23-20(25)16-10-9-15(12-17(16)21(23)26)19
(24)22-18-8-6-7-13(2)14(18)3/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)/f/h22H

 
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