3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 715114
• Molecular Formular: C17H27NO3S
• Molecular Mass: 325.46618
• Monoisotopic Mass: 325.17116473
• SMILES: S1(=O)(=O)CC(N(Cc2cc(C(C)(C)C)ccc2O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C17H27NO3S/c1-5-18(15-8-9-22(20,21)12-15)11-13-10-14(17(2,3)4)6-7-16(13)19/h6-7,10,15,19H,5,8-9,11-12H2,1-4H3
• InChIKey: XRZYORUVKXHYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 4-tert-butyl-2-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37128326
• LogD (pH = 7.4): 1.9582506
• Log P: 2.1333058
• Molar Refractivity: 90.5471 cm^3
• Polarizability: 36.075794 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.05
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5