N-[3-(4-Fluorophenyl)-4-(4-pyridinyl)-1,2-oxazol-5-yl]acetamide | C16H12FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CZW5
FormulaC16H12FN3O2
IUPAC InChI Key
MZOVODVYPNWAFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13FN3O2/c1-10(21)19-16-14(11-6-8-18-9-7-11)15(20-22-16)12-2-4-13(17)5-3-12/h2-6,8-9H,7H2,1H3,(H,19,21)
IUPAC Name
Common NameN-[3-(4-Fluorophenyl)-4-(4-pyridinyl)-1,2-oxazol-5-yl]acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1onc(c1C1=CC=[N]=[CH]=C1)c1ccc(cc1)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298758
ChemSpider ID58135664
ChEMBL ID 3310133
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 14:32:15 (hh:mm:ss)

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