1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

• ChemBase ID: 685730
• Molecular Formular: C14H18F3N3O2
• Molecular Mass: 317.3068296
• Monoisotopic Mass: 317.13511149
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)N[C@@H]2CCNC2)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C14H18F3N3O2/c1-2-22-12-4-3-9(7-11(12)14(15,16)17)19-13(21)20-10-5-6-18-8-10/h3-4,7,10,18H,2,5-6,8H2,1H3,(H2,19,20,21)/t10-/m1/s1
• InChIKey: PTANJVLTKXKKSU-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• Synonyms: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-[(3R)-pyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.88585
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4709419
• LogD (pH = 7.4): -1.0486687
• Log P: 1.7618704
• Molar Refractivity: 76.9709 cm^3
• Polarizability: 28.203049 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.91
• LOG S: -4.0
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5