{amino[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 96085
• Molecular Formular: C17H11Cl3FN5O3
• Molecular Mass: 458.6583432
• Monoisotopic Mass: 456.9911505
• SMILES: n1c(c2c(cccc2Cl)F)c(c(o1)C)/C(=N/OC(=O)Nc1cc(nc(c1)Cl)Cl)/N
• Canonical SMILES: O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1c(C)onc1c1c(F)cccc1Cl)\N
• InChI: InChI=1S/C17H11Cl3FN5O3/c1-7-13(15(25-28-7)14-9(18)3-2-4-10(14)21)16(22)26-29-17(27)23-8-5-11(19)24-12(20)6-8/h2-6H,1H3,(H2,22,26)(H,23,24,27)
• InChIKey: NQLHCOMTMYCBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: {amino[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 3-(2-chloro-6-fluorophenyl)-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)-5-methylisoxazole-4-carboximidamide

Database IDs

• MDL Number: MFCD00125074
• PubChem SID: 162082734
• PubChem CID: 9582310

CALCULATED PROPERTIES

• Acid pKa: 11.96125
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.7158227
• LogD (pH = 7.4): 4.7158136
• Log P: 4.7158246
• Molar Refractivity: 109.3159 cm^3
• Polarizability: 40.83391 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true