1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea

• ChemBase ID: 606091
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-14-9-16(22)15(21)8-12(14)10-23-19(25)24-17-5-1-2-6-18(17)27-11-13-4-3-7-26-13/h1-2,5-6,8-9,13H,3-4,7,10-11H2,(H2,23,24,25)
• InChIKey: OMBDJQMKEFZVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea
• IUPAC Traditional name: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(2,4,5-trifluorophenyl)methyl]urea
• Synonyms: N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]-N'-(2,4,5-trifluorobenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5145833
• LogD (pH = 7.4): 3.5145721
• Log P: 3.5145833
• Molar Refractivity: 94.4741 cm^3
• Polarizability: 34.9603 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.36
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6