1-(2,3-dihydro-1H-isoindol-2-yl)-2-{4-[2-(pyridin-2-yl)acetyl]morpholin-3-yl}ethan-1-one

• ChemBase ID: 539207
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)CC2N(C(=O)Cc3ncccc3)CCOC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)CC1COCCN1C(=O)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O3/c25-20(23-13-16-5-1-2-6-17(16)14-23)12-19-15-27-10-9-24(19)21(26)11-18-7-3-4-8-22-18/h1-8,19H,9-15H2
• InChIKey: ZBQSFQHWZLBWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.064719
• LogD (pH = 7.4): 1.0915996
• Log P: 1.0919541
• Molar Refractivity: 100.7638 cm^3
• Polarizability: 39.08722 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -1.41
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4