N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase ID: 529745
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: n1c(onc1CNC(=O)CC1c2c(CC1)cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O4/c25-20(10-14-6-5-13-3-1-2-4-16(13)14)22-11-19-23-21(28-24-19)15-7-8-17-18(9-15)27-12-26-17/h1-4,7-9,14H,5-6,10-12H2,(H,22,25)
• InChIKey: PZRNWCJNXPRFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC Traditional name: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.807319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5755913
• LogD (pH = 7.4): 3.57559
• Log P: 3.5755913
• Molar Refractivity: 112.081 cm^3
• Polarizability: 39.237766 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -4.46