(4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate

• ChemBase ID: 80997
• Molecular Formular: C18H13Cl2N3O5
• Molecular Mass: 422.21892
• Monoisotopic Mass: 421.02322589
• SMILES: n1c(c2ccccc2Cl)c(c(o1)C)NC(=O)OCc1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(Nc1c(C)onc1c1ccccc1Cl)OCc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C18H13Cl2N3O5/c1-10-16(17(22-28-10)12-4-2-3-5-13(12)19)21-18(24)27-9-11-6-7-14(20)15(8-11)23(25)26/h2-8H,9H2,1H3,(H,21,24)
• InChIKey: OKGDDMORJNZDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)methyl N-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
• Synonyms: 4-chloro-3-nitrobenzyl N-[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbamate

Database IDs

• MDL Number: MFCD00119714
• PubChem SID: 162068116
• PubChem CID: 2776840

CALCULATED PROPERTIES

• Acid pKa: 11.447842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.299975
• LogD (pH = 7.4): 5.2999396
• Log P: 5.2999763
• Molar Refractivity: 105.4474 cm^3
• Polarizability: 39.95027 Å^3
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false