2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 585498
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: O=C1N(Cc2cncn2C2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c22-17-15-8-4-5-9-16(15)18(23)20(17)11-14-10-19-12-21(14)13-6-2-1-3-7-13/h4-5,8-10,12-13H,1-3,6-7,11H2
• InChIKey: CLBSGTODRHEIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(3-cyclohexylimidazol-4-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9979167
• LogD (pH = 7.4): 2.4357994
• Log P: 2.46605
• Molar Refractivity: 87.5673 cm^3
• Polarizability: 32.622864 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.98
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3