C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BEKJ
FormulaC18H19N3O3
IUPAC InChI Key
OOPVTNHOAUPTBA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c1-12-4-3-5-14(10-12)20-17(22)19-8-9-21-15-11-13(2)6-7-16(15)24-18(21)23/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,22)
IUPAC Name
1-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-(3-methylphenyl)urea
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1)C)NCCn1c(=O)oc2c1cc(C)cc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727323
ChEMBL ID 1496191
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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Current Processing StateCompleted
Total Processing Time23:36:05 (hh:mm:ss)

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