1-methyl-1-(oxan-2-ylmethyl)-3-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 390265
• Molecular Formular: C15H19F3N2O2S
• Molecular Mass: 348.3837696
• Monoisotopic Mass: 348.11193352
• SMILES: C(=O)(N(CC1OCCCC1)C)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2S/c1-20(10-12-6-2-3-8-22-12)14(21)19-11-5-4-7-13(9-11)23-15(16,17)18/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21)
• InChIKey: IJMSATNDXZDUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-(oxan-2-ylmethyl)-3-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 1-methyl-1-(oxan-2-ylmethyl)-3-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-N'-{3-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.127882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1566467
• LogD (pH = 7.4): 4.156646
• Log P: 4.1566467
• Molar Refractivity: 85.2323 cm^3
• Polarizability: 31.575773 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.24
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5