N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 703133
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C(=O)(N(CC(=C)C)CC)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)CC(=C)C
• InChI: InChI=1S/C18H23NO2/c1-6-19(13-14(2)3)17(20)16-9-7-15(8-10-16)11-12-18(4,5)21/h7-10,21H,2,6,13H2,1,3-5H3
• InChIKey: HSPSZWMBLZXJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-methylprop-2-en-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.709615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.006303
• LogD (pH = 7.4): 3.006303
• Log P: 3.0063033
• 摩尔折射率: 84.6279 cm^3
• 极化性: 32.689808 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6