3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide

• ChemBase编号: 564910
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: C(=O)(N(C(CC)CC)CCC)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C(CC)CC
• InChI: InChI=1S/C20H29NO2/c1-6-14-21(18(7-2)8-3)19(22)17-11-9-10-16(15-17)12-13-20(4,5)23/h9-11,15,18,23H,6-8,14H2,1-5H3
• InChIKey: NWPYWMCIGCVJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(pentan-3-yl)-N-propylbenzamide
• 别名: N-(1-ethylpropyl)-3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.71274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.372642
• LogD (pH = 7.4): 4.372642
• Log P: 4.3726425
• 摩尔折射率: 93.9226 cm^3
• 极化性: 36.616764 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.36
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4