1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea

• ChemBase ID: 432773
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: C(=O)(Nc1c(Oc2c(F)cccc2)cccc1)N(CC1OCCOC1)C
• Canonical SMILES: O=C(N(CC1COCCO1)C)Nc1ccccc1Oc1ccccc1F
• InChI: InChI=1S/C19H21FN2O4/c1-22(12-14-13-24-10-11-25-14)19(23)21-16-7-3-5-9-18(16)26-17-8-4-2-6-15(17)20/h2-9,14H,10-13H2,1H3,(H,21,23)
• InChIKey: LXFYJCSHFMTMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea
• IUPAC Traditional name: 1-(1,4-dioxan-2-ylmethyl)-3-[2-(2-fluorophenoxy)phenyl]-1-methylurea
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-N'-[2-(2-fluorophenoxy)phenyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7623415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7620428
• LogD (pH = 7.4): 2.762025
• Log P: 2.762043
• Molar Refractivity: 95.6365 cm^3
• Polarizability: 36.24307 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5