C20H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2PBL
FormulaC20H19N3O2
IUPAC InChI Key
QVIKJHVQZZNLHM-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C20H19N3O2/c21-12-18-20(22-13-16-8-4-10-24-16)25-19(23-18)11-15-7-3-6-14-5-1-2-9-17(14)15/h1-3,5-7,9,16,22H,4,8,10-11,13H2/t16-/m1/s1
IUPAC Name
2-(naphthalen-1-ylmethyl)-5-[[(2R)-oxolan-2-yl]methylamino]-1,3-oxazole-4-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#C[C]1=[N]=C(OC=1NC[C@H]1CCCO1)Cc1cccc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801153
ChEMBL ID 1511031
Visibility Public
Molecule Tags

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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
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Current Processing StateCompleted
Total Processing Time5:28:22 (hh:mm:ss)

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