2-(2-chlorophenyl)-2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase ID: 339886
• Molecular Formular: C15H17ClN2O2S
• Molecular Mass: 324.82568
• Monoisotopic Mass: 324.06992647
• SMILES: c1(C(C(=O)NCCCc2c(ncs2)C)O)c(Cl)cccc1
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCCCc1scnc1C
• InChI: InChI=1S/C15H17ClN2O2S/c1-10-13(21-9-18-10)7-4-8-17-15(20)14(19)11-5-2-3-6-12(11)16/h2-3,5-6,9,14,19H,4,7-8H2,1H3,(H,17,20)
• InChIKey: VVUZFSHXYLGLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• Synonyms: 2-(2-chlorophenyl)-2-hydroxy-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.23917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.296583
• LogD (pH = 7.4): 2.2969086
• Log P: 2.296919
• Molar Refractivity: 83.9341 cm^3
• Polarizability: 32.40343 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.52
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6