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

• ChemBase ID: 86421
• Molecular Formular: C17H11Cl4N3O3
• Molecular Mass: 447.09954
• Monoisotopic Mass: 444.95545195
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)OCc1cc(nc(c1)Cl)Cl
• Canonical SMILES: O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)OCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C17H11Cl4N3O3/c1-8-15(16(24-27-8)14-10(18)3-2-4-11(14)19)23-17(25)26-7-9-5-12(20)22-13(21)6-9/h2-6H,7H2,1H3,(H,23,25)
• InChIKey: QESKAWJMZUOGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207908
• PubChem SID: 162073537
• PubChem CID: 2798850

CALCULATED PROPERTIES

• Acid pKa: 11.444701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7907624
• LogD (pH = 7.4): 5.790726
• Log P: 5.7907634
• Molar Refractivity: 107.698 cm^3
• Polarizability: 41.092354 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful