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

• ChemBase ID: 859094
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCSC)ccc1)O
• Canonical SMILES: CSCCNCc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C22H30N2O2S/c1-27-12-10-23-14-18-5-4-8-22(13-18)26-17-21(25)16-24-11-9-19-6-2-3-7-20(19)15-24/h2-8,13,21,23,25H,9-12,14-17H2,1H3
• InChIKey: HUNRWHZOGRFMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0784235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3961506
• LogD (pH = 7.4): 0.6851084
• Log P: 3.3189638
• Molar Refractivity: 114.7989 cm^3
• Polarizability: 44.95501 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