[2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 681867
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: n1c(scc1CO)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1scc(n1)CO
• InChI: InChI=1S/C12H13NO2S/c1-8-5-9(3-4-11(8)15-2)12-13-10(6-14)7-16-12/h3-5,7,14H,6H2,1-2H3
• InChIKey: INFFZARXKGLAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3266122
• LogD (pH = 7.4): 2.3266802
• Log P: 2.3266811
• Molar Refractivity: 74.1661 cm^3
• Polarizability: 25.11485 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.21
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3