3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 565585
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: n1c(scc1CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C20H24N2O2S/c1-14(2)18-21-17(13-25-18)12-22(5)19(23)16-8-6-7-15(11-16)9-10-20(3,4)24/h6-8,11,13-14,24H,12H2,1-5H3
• InChIKey: PDBGLWKFBKUNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.712741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5056145
• LogD (pH = 7.4): 3.506201
• Log P: 3.506209
• 摩尔折射率: 99.3755 cm^3
• 极化性: 38.37322 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6