2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 447368
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: N1(C(c2nccs2)CCC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C16H20N2O2S/c19-8-9-20-14-4-1-3-13(11-14)12-18-7-2-5-15(18)16-17-6-10-21-16/h1,3-4,6,10-11,15,19H,2,5,7-9,12H2
• InChIKey: ZGFRFKFOPMLKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38763174
• LogD (pH = 7.4): 1.9072094
• Log P: 2.1410553
• Molar Refractivity: 83.7905 cm^3
• Polarizability: 32.67969 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.85
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6