1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 662182
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-17-22-18(27-24-17)13-5-7-14(8-6-13)21-19(25)20-11-16-10-15(23-26-16)9-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H2,20,21,25)
• InChIKey: PFVBCHYOGBSWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• Synonyms: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9436967
• LogD (pH = 7.4): 3.9436984
• Log P: 3.9437
• Molar Refractivity: 113.7635 cm^3
• Polarizability: 38.223774 Å^3
• Polar Surface Area: 106.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.32
• LOG S: -4.73
• Polar Surface Area: 106.08 Å^2
• Rotatable Bonds: 7