C17H19ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)26K4
FormulaC17H19ClN2O3
IUPAC InChI Key
TVTRXQKNMOSKHX-PHIMTYICSA-N
IUPAC InChI
InChI=1S/C17H19ClN2O3/c1-10-8-20(9-11(2)22-10)17(21)15-12(3)23-19-16(15)13-6-4-5-7-14(13)18/h4-7,10-11H,8-9H2,1-3H3/t10-,11+
IUPAC Name
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
Common Name
Canonical SMILES (Daylight)
C[C@@H]1O[C@H](C)CN(C1)C(=O)c1c(C)onc1c1ccccc1Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575453
ChEMBL ID 1374548
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:49:43 (hh:mm:ss)

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