N-(1-ethynylcyclohexyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 546733
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: C(=O)(NC1(C#C)CCCCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: C#CC1(CCCCC1)NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23NO2/c1-4-20(12-6-5-7-13-20)21-18(22)17-10-8-9-16(15-17)11-14-19(2,3)23/h1,8-10,15,23H,5-7,12-13H2,2-3H3,(H,21,22)
• InChIKey: BHLOXGWXKYAQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethynylcyclohexyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-(1-ethynylcyclohexyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-(1-ethynylcyclohexyl)-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.676288
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4023304
• LogD (pH = 7.4): 3.4023302
• Log P: 3.4023304
• 摩尔折射率: 90.0219 cm^3
• 极化性: 34.784718 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5