1-[2-({[2-(furan-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 328109
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCc2occc2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCc1ccco1
• InChI: InChI=1S/C25H30N2O3/c28-23(18-27-14-12-20-6-1-2-8-22(20)17-27)19-30-25-10-4-3-7-21(25)16-26-13-11-24-9-5-15-29-24/h1-10,15,23,26,28H,11-14,16-19H2
• InChIKey: CFYOFHZDULAGCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(furan-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-({[2-(furan-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({[2-(2-furyl)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.222244
• LogD (pH = 7.4): 1.0659219
• Log P: 3.371274
• Molar Refractivity: 119.5419 cm^3
• Polarizability: 46.423233 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -3.49
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 10