2-chloro-5-(dimethyl-1,2-oxazol-4-yl)-N-methylbenzamide

• ChemBase ID: 328584
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c2cc(C(=O)NC)c(cc2)Cl)c(onc1C)C
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)c1c(C)noc1C
• InChI: InChI=1S/C13H13ClN2O2/c1-7-12(8(2)18-16-7)9-4-5-11(14)10(6-9)13(17)15-3/h4-6H,1-3H3,(H,15,17)
• InChIKey: WUPCEYLWZBXHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dimethyl-1,2-oxazol-4-yl)-N-methylbenzamide
• IUPAC Traditional name: 2-chloro-5-(dimethyl-1,2-oxazol-4-yl)-N-methylbenzamide
• Synonyms: 2-chloro-5-(3,5-dimethyl-4-isoxazolyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9942732
• LogD (pH = 7.4): 1.9943084
• Log P: 1.9943091
• Molar Refractivity: 71.1573 cm^3
• Polarizability: 27.352707 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -1.84
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 2