1-(2-{[bis(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 712670
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CC=C)CC=C)cccc1)O
• Canonical SMILES: C=CCN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)CC=C
• InChI: InChI=1S/C25H32N2O2/c1-3-14-26(15-4-2)18-23-11-7-8-12-25(23)29-20-24(28)19-27-16-13-21-9-5-6-10-22(21)17-27/h3-12,24,28H,1-2,13-20H2
• InChIKey: GIZUKLYBCOOYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12265428
• LogD (pH = 7.4): 3.247614
• Log P: 4.3721423
• Molar Refractivity: 121.2931 cm^3
• Polarizability: 46.96949 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -3.02
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11