3-ethyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 504180
• Molecular Formular: C12H12F3N3O3
• Molecular Mass: 303.2371896
• Monoisotopic Mass: 303.08307592
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)N(CC(F)(F)F)CC)cc2
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)oc(=O)[nH]2)CC(F)(F)F
• InChI: InChI=1S/C12H12F3N3O3/c1-2-18(6-12(13,14)15)10(19)16-7-3-4-8-9(5-7)21-11(20)17-8/h3-5H,2,6H2,1H3,(H,16,19)(H,17,20)
• InChIKey: HISQZICRHRCBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 3-ethyl-1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-ethyl-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N-(2,2,2-trifluoroethyl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.42

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.519122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9950082
• LogD (pH = 7.4): 1.9919236
• Log P: 1.9950478
• Molar Refractivity: 69.796 cm^3
• Polarizability: 24.438982 Å^3
• Polar Surface Area: 70.67 Å^2