3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase ID: 611194
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc2c(OC(C2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H24N4O3/c1-3-23(11-17-21-18(26-22-17)13-5-4-6-13)19(24)20-15-7-8-16-14(10-15)9-12(2)25-16/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,20,24)
• InChIKey: RZRBVTJGJWOQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.947703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4601758
• LogD (pH = 7.4): 3.4601755
• Log P: 3.4601758
• Molar Refractivity: 99.5116 cm^3
• Polarizability: 36.718216 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -3.92
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5