C19H20N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9GBA
FormulaC19H20N2O2
IUPAC InChI Key
KDCYCJSPOINVKJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N2O2/c1-12(2)14-5-7-15(8-6-14)20-19(22)11-17-16-10-13(3)4-9-18(16)23-21-17/h4-10,12H,11H2,1-3H3,(H,20,22)
IUPAC Name
2-(5-methyl-1,2-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cc1noc2c1cc(C)cc2)Nc1ccc(cc1)C(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734313
ChEMBL ID 1702848
Visibility Public
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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 Time2:56:05 (hh:mm:ss)

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