4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase ID: 491493
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: n1c(scc1CCNC(=O)c1ccc(cc1)CCC(O)(C)C)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C22H25N3O2S/c1-22(2,27)11-7-16-3-5-17(6-4-16)20(26)24-14-10-19-15-28-21(25-19)18-8-12-23-13-9-18/h3-6,8-9,12-13,15,27H,7,10-11,14H2,1-2H3,(H,24,26)
• InChIKey: KSFZZRRKLDSGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2161424
• LogD (pH = 7.4): 3.2194006
• Log P: 3.2194424
• Molar Refractivity: 122.2049 cm^3
• Polarizability: 43.338524 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.64
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 8