3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[(1-hydroxycyclohexyl)methyl]urea

• ChemBase ID: 420692
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(Oc2c(F)cccc2)c(NC(=O)NCC2(O)CCCCC2)cccn1
• Canonical SMILES: O=C(Nc1cccnc1Oc1ccccc1F)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H22FN3O3/c20-14-7-2-3-9-16(14)26-17-15(8-6-12-21-17)23-18(24)22-13-19(25)10-4-1-5-11-19/h2-3,6-9,12,25H,1,4-5,10-11,13H2,(H2,22,23,24)
• InChIKey: QORBRBUSZQTYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[(1-hydroxycyclohexyl)methyl]urea
• IUPAC Traditional name: 3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-[(1-hydroxycyclohexyl)methyl]urea
• Synonyms: N-[2-(2-fluorophenoxy)pyridin-3-yl]-N'-[(1-hydroxycyclohexyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.066345
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1537735
• LogD (pH = 7.4): 3.153709
• Log P: 3.153798
• Molar Refractivity: 96.3043 cm^3
• Polarizability: 36.419014 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -4.27
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 5