N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 335368
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: n1c(c(sc1C)CNC(=O)c1ccc(C#CC(O)(C)C)cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-5-16-17(24-13(2)21-16)12-20-18(22)15-8-6-14(7-9-15)10-11-19(3,4)23/h6-9,23H,5,12H2,1-4H3,(H,20,22)
• InChIKey: GBVSAVOYKJNDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.675159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9205177
• LogD (pH = 7.4): 2.9218667
• Log P: 2.921884
• 摩尔折射率: 94.8021 cm^3
• 极化性: 36.452854 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6