4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 836796
• 分子式: C23H27NO2
• 平均质量: 349.46598
• 单一同位素质量: 349.20417911
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C(C)C
• InChI: InChI=1S/C23H27NO2/c1-17(2)24(16-20-8-6-7-18(3)15-20)22(25)21-11-9-19(10-12-21)13-14-23(4,5)26/h6-12,15,17,26H,16H2,1-5H3
• InChIKey: WIDHXQUAONDXHA-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-methylphenyl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-[(3-methylphenyl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-isopropyl-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6861615
• LogD (pH = 7.4): 4.6861615
• Log P: 4.6861615
• 摩尔折射率: 105.2558 cm^3
• 极化性: 40.618362 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: 3.65
• LOG S: -4.87
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6