2-(2,3-dihydro-1-benzofuran-6-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 227833
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: N1(C(=O)Cc2cc3OCCc3cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cc1ccc2c(c1)OCC2
• InChI: InChI=1S/C19H19NO2/c21-19(12-14-5-6-16-8-10-22-18(16)11-14)20-9-7-15-3-1-2-4-17(15)13-20/h1-6,11H,7-10,12-13H2
• InChIKey: NKOGEMQNCWXUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1-benzofuran-6-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(2,3-dihydro-1-benzofuran-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Database IDs

• PubChem SID: 164283743
• PubChem CID: 71754951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8979824
• LogD (pH = 7.4): 2.8979826
• Log P: 2.8979826
• Molar Refractivity: 86.6762 cm^3
• Polarizability: 33.15807 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds