1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 755830
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)nccc1)N(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccnc1Oc1ccccc1F)CC1CCCCO1
• InChI: InChI=1S/C20H24FN3O3/c1-2-24(14-15-8-5-6-13-26-15)20(25)23-17-10-7-12-22-19(17)27-18-11-4-3-9-16(18)21/h3-4,7,9-12,15H,2,5-6,8,13-14H2,1H3,(H,23,25)
• InChIKey: TYLRLEWJNJWWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 1-ethyl-3-[2-(2-fluorophenoxy)pyridin-3-yl]-1-(oxan-2-ylmethyl)urea
• Synonyms: N-ethyl-N'-[2-(2-fluorophenoxy)pyridin-3-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.977201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5644777
• LogD (pH = 7.4): 3.564393
• Log P: 3.5645027
• Molar Refractivity: 101.6092 cm^3
• Polarizability: 38.322407 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6