2,6-dichloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase ID: 726720
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: c1(C(=O)NCc2noc(c2)C)c(Cl)cccc1Cl
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-7-5-8(16-18-7)6-15-12(17)11-9(13)3-2-4-10(11)14/h2-5H,6H2,1H3,(H,15,17)
• InChIKey: RDUSSQMMAIKHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2,6-dichloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• Synonyms: 2,6-dichloro-N-[(5-methyl-3-isoxazolyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.275757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.625702
• LogD (pH = 7.4): 2.625698
• Log P: 2.6257033
• Molar Refractivity: 70.3248 cm^3
• Polarizability: 26.238955 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -4.29
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3