2-(1-benzofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 838104
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC1CN(Cc2cc3c(o2)cccc3)Cc2c1cccc2
• InChI: InChI=1S/C18H17NO2/c20-17-12-19(10-14-6-1-3-7-16(14)17)11-15-9-13-5-2-4-8-18(13)21-15/h1-9,17,20H,10-12H2
• InChIKey: DMJDNGWYOCVGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-(1-benzofuran-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(1-benzofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54127306
• LogD (pH = 7.4): 2.276846
• Log P: 2.8391325
• Molar Refractivity: 82.449 cm^3
• Polarizability: 33.117115 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.51
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 2