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MLS000708313,BAS 05312168,SMR000287780, N-[2-(pyrrolidine-1-carbonyl)p

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摘 要:MLS000708313,BAS 05312168,SMR000287780, N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: C1CCN(C1)C(=O)C2=CC=CC=C2NC(=O)C3COC4=CC=CC=C4O3,InChI: InChI=1/C20H20N2O4/c23-19(18-13-25-16-9-3-4-10-17(16)26
[Synonyms]
MLS000708313
BAS 05312168
SMR000287780

[Structure]
MLS000708313,BAS 05312168,SMR000287780, N-[2-(pyrrolidine-1-carbonyl)p

[ Properties Computed from Structure]
Molecular Weight352.3838 [g/mol]
Molecular FormulaC20H20N2O4
XLogP3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count3
Exact Mass352.142307
MonoIsotopic Mass352.142307
Topological Polar Surface Area67.9
Heavy Atom Count26
Formal Charge0
Complexity520
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: N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: C1CCN(C1)C(=O)C2=CC=CC=C2NC(=O)C3COC4=CC=CC=C4O3
InChI: InChI=1/C20H20N2O4/c23-19(18-13-25-16-9-3-4-10-17(16)26-18)21-15-8-2-1-
7-14(15)20(24)22-11-5-6-12-22/h1-4,7-10,18H,5-6,11-13H2,(H,21,23)/f/h21H

 
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