2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol

• ChemBase ID: 479379
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: c12c(OCC2)ccc(c1)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1ccc2c(c1)CCO2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H23NO2S/c1-23-18-5-2-15(3-6-18)13-20(9-10-21)14-16-4-7-19-17(12-16)8-11-22-19/h2-7,12,21H,8-11,13-14H2,1H3
• InChIKey: JZPYQUDOHGAYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2,3-dihydro-1-benzofuran-5-ylmethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]ethanol
• Synonyms: 2-{(2,3-dihydro-1-benzofuran-5-ylmethyl)[4-(methylthio)benzyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.591956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7160252
• LogD (pH = 7.4): 2.4859614
• Log P: 3.459448
• Molar Refractivity: 98.0373 cm^3
• Polarizability: 37.87705 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -3.83
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7