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

• ChemBase ID: 558413
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN(CC#C)CC=C)cc1)O
• Canonical SMILES: C=CCN(Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O)CC#C
• InChI: InChI=1S/C25H30N2O2/c1-3-14-26(15-4-2)17-21-9-11-25(12-10-21)29-20-24(28)19-27-16-13-22-7-5-6-8-23(22)18-27/h1,4-12,24,28H,2,13-20H2
• InChIKey: QMSHCVYVXFNLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(prop-2-en-1-yl)(prop-2-yn-1-yl)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-(4-{[prop-2-en-1-yl(prop-2-yn-1-yl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-(4-{[allyl(2-propyn-1-yl)amino]methyl}phenoxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84688026
• LogD (pH = 7.4): 2.609104
• Log P: 3.8689754
• Molar Refractivity: 119.7106 cm^3
• Polarizability: 46.099148 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -2.76
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11