3-(6-chlorohexanoyl)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea

• ChemBase ID: 81177
• Molecular Formular: C17H18Cl3N3O3
• Molecular Mass: 418.70212
• Monoisotopic Mass: 417.04137449
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)NC(=O)CCCCCCl
• Canonical SMILES: ClCCCCCC(=O)NC(=O)Nc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H18Cl3N3O3/c1-10-15(22-17(25)21-13(24)8-3-2-4-9-18)16(23-26-10)14-11(19)6-5-7-12(14)20/h5-7H,2-4,8-9H2,1H3,(H2,21,22,24,25)
• InChIKey: MLSLBFJTSLWSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chlorohexanoyl)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
• IUPAC Traditional name: 3-(6-chlorohexanoyl)-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]urea
• Synonyms: N-(6-chlorohexanoyl)-N'-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]urea

Database IDs

• MDL Number: MFCD00120732
• PubChem SID: 162068296
• PubChem CID: 2777019

CALCULATED PROPERTIES

• Acid pKa: 10.028817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.623433
• LogD (pH = 7.4): 4.6224613
• Log P: 4.623446
• Molar Refractivity: 103.5387 cm^3
• Polarizability: 40.027054 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true