3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-(5-methyl-1,2-oxazol-3-yl)urea

• ChemBase ID: 81319
• Molecular Formular: C11H16Cl2N4O2
• Molecular Mass: 307.17634
• Monoisotopic Mass: 306.06503113
• SMILES: N(=C(\C(Cl)Cl)/N(CC)CC)\C(=O)Nc1noc(c1)C
• Canonical SMILES: CCN(/C(=N/C(=O)Nc1noc(c1)C)/C(Cl)Cl)CC
• InChI: InChI=1S/C11H16Cl2N4O2/c1-4-17(5-2)10(9(12)13)15-11(18)14-8-6-7(3)19-16-8/h6,9H,4-5H2,1-3H3,(H,14,16,18)
• InChIKey: HITZVYYUWCDZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-(5-methyl-1,2-oxazol-3-yl)urea
• IUPAC Traditional name: 3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-(5-methyl-1,2-oxazol-3-yl)urea
• Synonyms: N-[2,2-dichloro-1-(diethylamino)ethylidene]-N'-(5-methylisoxazol-3-yl)urea

Database IDs

• MDL Number: MFCD00104023
• PubChem SID: 162068438
• PubChem CID: 5708796

CALCULATED PROPERTIES

• Acid pKa: 9.980191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1770234
• LogD (pH = 7.4): 2.1759543
• Log P: 2.1770377
• Molar Refractivity: 77.5903 cm^3
• Polarizability: 27.891624 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true