2-{[3-(furan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 860936
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1cc(c2occc2)ccc1
• Canonical SMILES: OC1CN(Cc2cccc(c2)c2ccco2)Cc2c1cccc2
• InChI: InChI=1S/C20H19NO2/c22-19-14-21(13-17-6-1-2-8-18(17)19)12-15-5-3-7-16(11-15)20-9-4-10-23-20/h1-11,19,22H,12-14H2
• InChIKey: MGKBTBOQEORYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(furan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{[3-(furan-2-yl)phenyl]methyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[3-(2-furyl)benzyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05378
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1773126
• LogD (pH = 7.4): 2.9111555
• Log P: 3.4674802
• Molar Refractivity: 91.2575 cm^3
• Polarizability: 36.572952 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -3.21
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 3