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

• ChemBase ID: 694500
• Molecular Formular: C12H13ClF2N2O2
• Molecular Mass: 290.6936264
• Monoisotopic Mass: 290.06336179
• SMILES: c1(c(c(cc(c1)F)F)Cl)NC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1cc(F)cc(c1Cl)F)NCC1(C)COC1
• InChI: InChI=1S/C12H13ClF2N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(14)2-8(15)10(9)13/h2-3H,4-6H2,1H3,(H2,16,17,18)
• InChIKey: RIIHGXGQTYCFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.2130005
• Molar Refractivity: 67.9136 cm^3
• Polarizability: 25.173523 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.689784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2130003
• LogD (pH = 7.4): 2.2129793

供应商提供(Chembridge)

• Log P: 2.79
• LOG S: -3.7
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2