3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea

• ChemBase ID: 443101
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)NCC1(C)COC1
• InChI: InChI=1S/C12H13F3N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(13)2-8(14)10(9)15/h2-3H,4-6H2,1H3,(H2,16,17,18)
• InChIKey: SOIQBHDXPHSLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea
• IUPAC Traditional name: 3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea
• Synonyms: N-[(3-methyloxetan-3-yl)methyl]-N'-(2,3,5-trifluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0808525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7516568
• LogD (pH = 7.4): 1.7515718
• Log P: 1.7516578
• Molar Refractivity: 63.3252 cm^3
• Polarizability: 23.002205 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -3.05
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3