N-Cyclohexyl-2-oxo-1,3-benzoxazole-3(2H)-carboxamide | C14H16N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UENL
FormulaC14H16N2O3
IUPAC InChI Key
HQTDWJBBKDHVQK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N2O3/c17-13(15-10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)19-14(16)18/h4-5,8-10H,1-3,6-7H2,(H,15,17)
IUPAC Name
N-cyclohexyl-2-oxo-1,3-benzoxazole-3-carboxamide
Common NameN-Cyclohexyl-2-oxo-1,3-benzoxazole-3(2H)-carboxamide
Canonical SMILES (Daylight)
C1CCCCC1NC(=O)n1c2c(oc1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323779
ChemSpider ID573522
ChEMBL ID 1418386
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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 days, 2:53:42 (hh:mm:ss)

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