[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 86419
• Molecular Formular: C17H11Cl4N3O3
• Molecular Mass: 447.09954
• Monoisotopic Mass: 444.95545195
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)OCc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H11Cl4N3O3/c1-8-10(16(24-27-8)15-11(18)3-2-4-12(15)19)7-26-17(25)22-9-5-13(20)23-14(21)6-9/h2-6H,7H2,1H3,(H,22,23,25)
• InChIKey: LBHFNCNYFBEBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180793
• PubChem SID: 162073535
• PubChem CID: 2798844

CALCULATED PROPERTIES

• Acid pKa: 12.513628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7907624
• LogD (pH = 7.4): 5.7907605
• Log P: 5.7907634
• Molar Refractivity: 107.698 cm^3
• Polarizability: 41.09099 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false