3-[3-(oxolan-3-yl)propyl]-1-[3-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 322268
• Molecular Formular: C15H19F3N2O3
• Molecular Mass: 332.3181696
• Monoisotopic Mass: 332.13477714
• SMILES: C(Oc1cc(NC(=O)NCCCC2COCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)(F)F)NCCCC1COCC1
• InChI: InChI=1S/C15H19F3N2O3/c16-15(17,18)23-13-5-1-4-12(9-13)20-14(21)19-7-2-3-11-6-8-22-10-11/h1,4-5,9,11H,2-3,6-8,10H2,(H2,19,20,21)
• InChIKey: HDAKABJOYZLVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxolan-3-yl)propyl]-1-[3-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[3-(oxolan-3-yl)propyl]-1-[3-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[3-(tetrahydrofuran-3-yl)propyl]-N'-[3-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.112754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3985538
• LogD (pH = 7.4): 3.398553
• Log P: 3.3985538
• Molar Refractivity: 75.4592 cm^3
• Polarizability: 29.274729 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.14
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7