3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 576208
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(scc1)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nccs1
• InChI: InChI=1S/C16H20N2O2S/c1-16(2,20)7-6-12-4-3-5-13(10-12)15(19)18-11-14-17-8-9-21-14/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,18,19)
• InChIKey: IXXKRBJLCKXYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1668303
• LogD (pH = 7.4): 2.167024
• Log P: 2.1670263
• Molar Refractivity: 84.41 cm^3
• Polarizability: 32.130028 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: 2.24
• LOG S: -3.33
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6