1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase ID: 529693
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(onc1CCNC(=O)Nc1c2c(ccc1)CCC2)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C15H18N4O3/c20-9-14-18-13(19-22-14)7-8-16-15(21)17-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,20H,1,3,5,7-9H2,(H2,16,17,21)
• InChIKey: POJZTAKRWBVESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-3-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-N'-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7638235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8308208
• LogD (pH = 7.4): 1.830819
• Log P: 1.8308209
• Molar Refractivity: 82.9573 cm^3
• Polarizability: 30.054598 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.3
• LOG S: -2.52
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 5