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

• ChemBase ID: 548098
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(cc1)CNCCSC)O
• Canonical SMILES: CSCCNCc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H30N2O2S/c1-27-13-11-23-14-18-6-8-22(9-7-18)26-17-21(25)16-24-12-10-19-4-2-3-5-20(19)15-24/h2-9,21,23,25H,10-17H2,1H3
• InChIKey: OTQYEJASITUZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[2-(methylsulfanyl)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-[4-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4166596
• LogD (pH = 7.4): 0.61969876
• Log P: 3.3189638
• Molar Refractivity: 114.7989 cm^3
• Polarizability: 44.954975 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -3.45
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9