3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea

• ChemBase ID: 752024
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c(onc1CNC(=O)Nc1c(cc(cc1CC)CC)CC)C1CC1
• Canonical SMILES: CCc1cc(CC)cc(c1NC(=O)NCc1noc(n1)C1CC1)CC
• InChI: InChI=1S/C19H26N4O2/c1-4-12-9-13(5-2)17(14(6-3)10-12)22-19(24)20-11-16-21-18(25-23-16)15-7-8-15/h9-10,15H,4-8,11H2,1-3H3,(H2,20,22,24)
• InChIKey: NVVADJPDOZXOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea
• IUPAC Traditional name: 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-triethylphenyl)urea
• Synonyms: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(2,4,6-triethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.129519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.968406
• LogD (pH = 7.4): 4.968406
• Log P: 4.968406
• Molar Refractivity: 100.0003 cm^3
• Polarizability: 36.588623 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -4.9
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7