C18H26N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9TZJ
FormulaC18H26N2O2
IUPAC InChI Key
JPACMJTWPJXOOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H26N2O2/c1(2-11-20-12-3-4-13-20)5-14-21-17-8-6-16(7-9-17)18-19-10-15-22-18/h6-9H,1-5,10-15H2
IUPAC Name
2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-4,5-dihydro-1,3-oxazole
Common Name
Canonical SMILES (Daylight)
C(CCN1CCCC1)CCOc1ccc(cc1)C1=NCCO1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049245
ChEMBL ID 168783
Visibility Public
Molecule Tags

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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:48:26 (hh:mm:ss)

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