4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase编号: 498920
• 分子式: C24H25NO2
• 平均质量: 359.4608
• 单一同位素质量: 359.18852905
• SMILES: C(=O)(c1ccc(C#CC(O)(C)C)cc1)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C24H25NO2/c1-4-18-25(19-8-11-20-9-6-5-7-10-20)23(26)22-14-12-21(13-15-22)16-17-24(2,3)27/h5-7,9-10,12-15,27H,4,18-19H2,1-3H3
• InChIKey: JUEUBDJQGAXVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.709582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7525315
• LogD (pH = 7.4): 4.7525315
• Log P: 4.7525315
• 摩尔折射率: 105.9517 cm^3
• 极化性: 41.43278 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: 2.9
• LOG S: -4.3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8