3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 430457
• Molecular Formular: C15H20F3N3O2
• Molecular Mass: 331.3334096
• Monoisotopic Mass: 331.15076156
• SMILES: C(Oc1c(NC(=O)NCCC2N(CCC2)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)NCCC1CCCN1C
• InChI: InChI=1S/C15H20F3N3O2/c1-21-10-4-5-11(21)8-9-19-14(22)20-12-6-2-3-7-13(12)23-15(16,17)18/h2-3,6-7,11H,4-5,8-10H2,1H3,(H2,19,20,22)
• InChIKey: VDULGBBNMRPHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[2-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25081015
• LogD (pH = 7.4): 1.1740812
• Log P: 3.0763671
• Molar Refractivity: 77.6604 cm^3
• Polarizability: 30.034027 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.04
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6