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

• ChemBase编号: 382251
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(scc1CNC(=O)c1cc(C#CC(O)(C)C)ccc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C16H17N3O2S/c1-16(2,21)7-6-11-4-3-5-12(8-11)14(20)18-9-13-10-22-15(17)19-13/h3-5,8,10,21H,9H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: TUGWYDXLDKPWDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649192
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7401358
• LogD (pH = 7.4): 1.7708627
• Log P: 1.7712699
• 摩尔折射率: 85.0104 cm^3
• 极化性: 32.24685 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.87
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5