3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 384446
• Molecular Formular: C16H17F3N4O3
• Molecular Mass: 370.3263896
• Monoisotopic Mass: 370.12527508
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3/c1-23(9-13-21-14(26-22-13)10-4-2-5-10)15(24)20-11-6-3-7-12(8-11)25-16(17,18)19/h3,6-8,10H,2,4-5,9H2,1H3,(H,20,24)
• InChIKey: PKYSNYIEUNKAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-[3-(trifluoromethoxy)phenyl]urea
• Synonyms: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-[3-(trifluoromethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9334345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.442305
• LogD (pH = 7.4): 4.4423037
• Log P: 4.442305
• Molar Refractivity: 83.6417 cm^3
• Polarizability: 31.491566 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.06
• LOG S: -4.51
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6