3-[(2-fluorophenyl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 783238
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(Nc1ccc(OCC2OCCCC2)cc1)NCc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c21-19-7-2-1-5-15(19)13-22-20(24)23-16-8-10-17(11-9-16)26-14-18-6-3-4-12-25-18/h1-2,5,7-11,18H,3-4,6,12-14H2,(H2,22,23,24)
• InChIKey: AGFAKAAVJZDYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• Synonyms: N-(2-fluorobenzyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6737483
• LogD (pH = 7.4): 3.673748
• Log P: 3.6737483
• Molar Refractivity: 98.6423 cm^3
• Polarizability: 37.2954 Å^3
• Polar Surface Area: 59.59 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: 2.98
• LOG S: -4.36
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6