C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UA91
FormulaC18H19N3O3
IUPAC InChI Key
XRANTIFPBZNSTI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-13-7-9-14(10-8-13)18-20-17(24-21-18)6-2-5-16(22)19-12-15-4-3-11-23-15/h3-4,7-11H,2,5-6,12H2,1H3,(H,19,22)
IUPAC Name
N-(furan-2-ylmethyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccco1)CCCC1=[N]=[C](=NO1)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727228
ChEMBL ID 1494160
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:22:03 (hh:mm:ss)

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