N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide

• ChemBase编号: 733882
• 分子式: C23H25NO2
• 平均质量: 347.4501
• 单一同位素质量: 347.18852905
• SMILES: C(=O)(c1ccc(C#CC(O)(C)C)cc1)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-4-24(18-8-11-19-9-6-5-7-10-19)22(25)21-14-12-20(13-15-21)16-17-23(2,3)26/h5-15,26H,4,18H2,1-3H3/b11-8+
• InChIKey: HUPHZQALWMOYPD-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide
• IUPAC传统名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide
• 别名: N-ethyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.709615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3660808
• LogD (pH = 7.4): 4.3660808
• Log P: 4.3660808
• 摩尔折射率: 106.1144 cm^3
• 极化性: 40.53877 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7