N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 725977
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CC1NC(=O)c2c1cccc2)CC
• Canonical SMILES: CCN(C(=O)CC1NC(=O)c2c1cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23(11-16-21-17(26-22-16)9-12(2)3)18(24)10-15-13-7-5-6-8-14(13)19(25)20-15/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,25)
• InChIKey: XDOCQHDBCKSZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1505656
• LogD (pH = 7.4): 2.1505656
• Log P: 2.1505656
• Molar Refractivity: 98.3627 cm^3
• Polarizability: 36.713333 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.66
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7