3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea

• ChemBase ID: 715060
• Molecular Formular: C17H24F3N3O3
• Molecular Mass: 375.3859696
• Monoisotopic Mass: 375.1769763
• SMILES: C(c1cc(NC(=O)NCCCN2CCOCC2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCN1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O3/c1-2-26-15-5-4-13(17(18,19)20)12-14(15)22-16(24)21-6-3-7-23-8-10-25-11-9-23/h4-5,12H,2-3,6-11H2,1H3,(H2,21,22,24)
• InChIKey: XZTDVQKVIGTWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea
• IUPAC Traditional name: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]urea
• Synonyms: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-(3-morpholin-4-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9019461
• Log P: 2.0381756
• Molar Refractivity: 93.6389 cm^3
• Polarizability: 34.405407 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.85036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56106377

供应商提供(Chembridge)

• Log P: 3.56
• LOG S: -4.98
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2