3-(2-propoxypropyl)-1-(2,3,4-trifluorophenyl)urea

• ChemBase ID: 547635
• Molecular Formular: C13H17F3N2O2
• Molecular Mass: 290.2814896
• Monoisotopic Mass: 290.12421245
• SMILES: c1(c(c(ccc1NC(=O)NCC(OCCC)C)F)F)F
• Canonical SMILES: CC(OCCC)CNC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H17F3N2O2/c1-3-6-20-8(2)7-17-13(19)18-10-5-4-9(14)11(15)12(10)16/h4-5,8H,3,6-7H2,1-2H3,(H2,17,18,19)
• InChIKey: VYBOZNIQTHUKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-propoxypropyl)-1-(2,3,4-trifluorophenyl)urea
• IUPAC Traditional name: 3-(2-propoxypropyl)-1-(2,3,4-trifluorophenyl)urea
• Synonyms: N-(2-propoxypropyl)-N'-(2,3,4-trifluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.415636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.778122
• LogD (pH = 7.4): 2.7780826
• Log P: 2.7781224
• Molar Refractivity: 69.8785 cm^3
• Polarizability: 25.492537 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.28
• LOG S: -4.12
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6