1-[3-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 698111
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCc2oc(cc2)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCc1ccc(o1)C
• InChI: InChI=1S/C25H30N2O3/c1-19-9-10-25(30-19)15-26-14-20-5-4-8-24(13-20)29-18-23(28)17-27-12-11-21-6-2-3-7-22(21)16-27/h2-10,13,23,26,28H,11-12,14-18H2,1H3
• InChIKey: CKSMJQIBTQQFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(5-methylfuran-2-yl)methyl]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-[3-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2992209
• LogD (pH = 7.4): 2.1722758
• Log P: 3.5108757
• Molar Refractivity: 119.8262 cm^3
• Polarizability: 46.42067 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.4
• LOG S: -3.91
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 9