3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 663374
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: n1c(noc1CC1NC(=O)c2c1cccc2)C1CCCC1
• Canonical SMILES: O=C1NC(c2c1cccc2)Cc1onc(n1)C1CCCC1
• InChI: InChI=1S/C16H17N3O2/c20-16-12-8-4-3-7-11(12)13(17-16)9-14-18-15(19-21-14)10-5-1-2-6-10/h3-4,7-8,10,13H,1-2,5-6,9H2,(H,17,20)
• InChIKey: CTKHFVZSSAELNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydroisoindol-1-one
• Synonyms: 3-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7758768
• LogD (pH = 7.4): 2.7758768
• Log P: 2.7758768
• Molar Refractivity: 78.7386 cm^3
• Polarizability: 29.23383 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -2.87
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3