5-{furo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 696429
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(c2c(occ2)ccn1)c1c2c(CNCC2)ccc1
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1nccc2c1cco2
• InChI: InChI=1S/C16H14N2O/c1-2-11-10-17-7-4-12(11)13(3-1)16-14-6-9-19-15(14)5-8-18-16/h1-3,5-6,8-9,17H,4,7,10H2
• InChIKey: OQVPXGXOYXCFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{furo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-{furo[3,2-c]pyridin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-furo[3,2-c]pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60727996
• LogD (pH = 7.4): 0.59041667
• Log P: 2.5460098
• Molar Refractivity: 74.064 cm^3
• Polarizability: 31.125793 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -1.96
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1