1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase ID: 521275
• Molecular Formular: C14H19F2N3O
• Molecular Mass: 283.3169664
• Monoisotopic Mass: 283.14961868
• SMILES: C(=O)(Nc1cc(c(cc1)F)F)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)NCCC1CCCN1C
• InChI: InChI=1S/C14H19F2N3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-10-4-5-12(15)13(16)9-10/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20)
• InChIKey: AUAJURVHPRPSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• Synonyms: N-(3,4-difluorophenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3965262
• LogD (pH = 7.4): 0.02836365
• Log P: 1.9306594
• Molar Refractivity: 75.0229 cm^3
• Polarizability: 27.583931 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.75
• LOG S: -3.62
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4