N-[3-(1H-imidazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 859914
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCn1cncc1
• InChI: InChI=1S/C16H18N4O2/c21-15(18-6-3-8-20-9-7-17-11-20)10-14-12-4-1-2-5-13(12)16(22)19-14/h1-2,4-5,7,9,11,14H,3,6,8,10H2,(H,18,21)(H,19,22)
• InChIKey: LALGYDYYLOVCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57566357
• LogD (pH = 7.4): -0.11149271
• Log P: -0.0428273
• Molar Refractivity: 82.5667 cm^3
• Polarizability: 31.10948 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.83
• LOG S: -1.98
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6