1-(5-fluoropyridin-3-yl)-3-[4-(oxolan-2-yl)butyl]urea

• ChemBase ID: 643621
• Molecular Formular: C14H20FN3O2
• Molecular Mass: 281.3259032
• Monoisotopic Mass: 281.15395512
• SMILES: C(=O)(Nc1cc(F)cnc1)NCCCCC1OCCC1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NCCCCC1CCCO1
• InChI: InChI=1S/C14H20FN3O2/c15-11-8-12(10-16-9-11)18-14(19)17-6-2-1-4-13-5-3-7-20-13/h8-10,13H,1-7H2,(H2,17,18,19)
• InChIKey: NTEQVYOPAPFUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)-3-[4-(oxolan-2-yl)butyl]urea
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)-3-[4-(oxolan-2-yl)butyl]urea
• Synonyms: N-(5-fluoropyridin-3-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4665054
• LogD (pH = 7.4): 1.4665823
• Log P: 1.4665964
• Molar Refractivity: 74.9196 cm^3
• Polarizability: 28.023352 Å^3
• Polar Surface Area: 63.25 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: 1.75
• LOG S: -2.75
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6