N-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide | C22H17ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)84MP
FormulaC22H17ClN2O2
IUPAC InChI Key
RRGPIDNXVQJZRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H18ClN2O2/c1-14-7-10-20-19(11-14)25-22(27-20)17-13-16(8-9-18(17)23)24-21(26)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,24,26)
IUPAC Name
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
Common NameN-[4-Chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
Canonical SMILES (Daylight)
O=C(Cc1ccccc1)Nc1ccc(c(c1)C1=[N]=[C]2=CC(=CC=C2O1)C)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID39804
ChemSpider ID1117965
ChEMBL ID 1607467
Visibility Public
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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, 22:33:09 (hh:mm:ss)

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