C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3725
FormulaC18H19N3O3
IUPAC InChI Key
GCWZZPDXTJBBQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-3-23-17-11-7-5-9-15(17)21(2)18(22)19-12-14-13-8-4-6-10-16(13)24-20-14/h4-11H,3,12H2,1-2H3,(H,19,22)
IUPAC Name
3-(1,2-benzoxazol-3-ylmethyl)-1-(2-ethoxyphenyl)-1-methylurea
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1N(C(=O)NCc1noc2c1cccc2)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734369
ChEMBL ID 1703908
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:06:43 (hh:mm:ss)

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