5-(2-oxopropoxy)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one

• ChemBase ID: 227157
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(CC1)cccc2)OCC(=O)C
• Canonical SMILES: CC(=O)COc1coc(cc1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H19NO4/c1-13(20)11-23-18-12-22-16(8-17(18)21)10-19-7-6-14-4-2-3-5-15(14)9-19/h2-5,8,12H,6-7,9-11H2,1H3
• InChIKey: JFMIXEUHFQSFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxopropoxy)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(2-oxopropoxy)pyran-4-one

Database IDs

• PubChem SID: 164283067
• PubChem CID: 71754289

CALCULATED PROPERTIES

• Acid pKa: 18.2757
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4270474
• LogD (pH = 7.4): 1.8826609
• Log P: 1.8930624
• Molar Refractivity: 89.3016 cm^3
• Polarizability: 33.465458 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds