1-(2,3-dihydro-1H-isoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 667584
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O2/c23-19(22-13-16-4-1-2-5-17(16)14-22)18(15-6-3-7-20-12-15)21-8-10-24-11-9-21/h1-7,12,18H,8-11,13-14H2
• InChIKey: ZBSJFNKVGVGSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• Synonyms: 2-[4-morpholinyl(3-pyridinyl)acetyl]isoindoline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.131 cm^3
• Polarizability: 35.712524 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1161683
• LogD (pH = 7.4): 1.2819514
• Log P: 1.2845192

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -1.4