N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 762465
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C(=O)(NC(C1=CCCCC1)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25NO2/c1-15(17-9-5-4-6-10-17)21-19(22)18-11-7-8-16(14-18)12-13-20(2,3)23/h7-9,11,14-15,23H,4-6,10H2,1-3H3,(H,21,22)
• InChIKey: DJFIIYONWHXCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.682031
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6544404
• LogD (pH = 7.4): 3.6544404
• Log P: 3.6544406
• 摩尔折射率: 92.4747 cm^3
• 极化性: 35.645176 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 4.48
• LOG S: -5.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5