3-(4-ethoxy-2-fluorophenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

• ChemBase ID: 668679
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NCCCNc1ncc(cc1)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H23FN4O2/c1-3-25-14-6-7-16(15(19)11-14)23-18(24)21-10-4-9-20-17-8-5-13(2)12-22-17/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,22)(H2,21,23,24)
• InChIKey: OZSJFTXBYCYHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxy-2-fluorophenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• IUPAC Traditional name: 3-(4-ethoxy-2-fluorophenyl)-1-{3-[(5-methylpyridin-2-yl)amino]propyl}urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.74887
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4483168
• LogD (pH = 7.4): 2.52056
• Log P: 2.6675906
• Molar Refractivity: 98.2686 cm^3
• Polarizability: 35.671127 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 8