1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 590239
• Molecular Formular: C17H25FN2O3
• Molecular Mass: 324.3904032
• Monoisotopic Mass: 324.18492089
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)N(CCCC1OCCC1)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H25FN2O3/c1-3-22-14-8-9-16(15(18)12-14)19-17(21)20(2)10-4-6-13-7-5-11-23-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)
• InChIKey: SUJYJBHVBQLFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N'-(4-ethoxy-2-fluorophenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.653279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6625125
• LogD (pH = 7.4): 2.66249
• Log P: 2.6625128
• Molar Refractivity: 88.584 cm^3
• Polarizability: 33.256805 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.39
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7