2-[3-(1H-imidazol-1-yl)propyl]-N-(oxan-4-yl)-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 523945
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NC1CCOCC1)c2)CCCn1cncc1
• Canonical SMILES: O=C1N(CCCn2cncc2)Cc2c1ccc(c2)C(=O)NC1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(22-17-4-10-27-11-5-17)15-2-3-18-16(12-15)13-24(20(18)26)8-1-7-23-9-6-21-14-23/h2-3,6,9,12,14,17H,1,4-5,7-8,10-11,13H2,(H,22,25)
• InChIKey: ADKHKLRDLNWIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-N-(oxan-4-yl)-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-N-(oxan-4-yl)-1-oxo-3H-isoindole-5-carboxamide
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-1-oxo-N-(tetrahydro-2H-pyran-4-yl)isoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50798166
• LogD (pH = 7.4): -0.0438106
• Log P: 0.024854654
• Molar Refractivity: 102.7409 cm^3
• Polarizability: 38.234795 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -2.78
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6