1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(propan-2-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 450952
• Molecular Formular: C14H15F3N2O3
• Molecular Mass: 316.2757096
• Monoisotopic Mass: 316.10347701
• SMILES: C(=O)(N(CC(F)(F)F)C(C)C)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: CC(N(C(=O)Nc1ccc2c(c1)C(=O)OC2)CC(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O3/c1-8(2)19(7-14(15,16)17)13(21)18-10-4-3-9-6-22-12(20)11(9)5-10/h3-5,8H,6-7H2,1-2H3,(H,18,21)
• InChIKey: XALZDNUSEZEFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(propan-2-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 3-isopropyl-1-(3-oxo-1H-2-benzofuran-5-yl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-isopropyl-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(2,2,2-trifluoroethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.915418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6079462
• LogD (pH = 7.4): 2.607945
• Log P: 2.6079462
• Molar Refractivity: 74.5885 cm^3
• Polarizability: 26.856703 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.45
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4