2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid

• ChemBase ID: 560381
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: C(=O)(c1c(CN(Cc2ccc(SC)cc2)CCO)cccc1)O
• Canonical SMILES: OCCN(Cc1ccccc1C(=O)O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H21NO3S/c1-23-16-8-6-14(7-9-16)12-19(10-11-20)13-15-4-2-3-5-17(15)18(21)22/h2-9,20H,10-13H2,1H3,(H,21,22)
• InChIKey: SYWYXACRCTVGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}benzoic acid
• Synonyms: 2-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.285615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.50611526
• LogD (pH = 7.4): 0.4804385
• Log P: 0.506815
• Molar Refractivity: 95.5207 cm^3
• Polarizability: 36.633526 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.33
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8