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

• ChemBase编号: 583433
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: C(=O)(c1cc(C#CC(O)(C)C)ccc1)N(C/C=C/c1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)C#CC(O)(C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-23(2,27)14-13-20-10-6-12-21(18-20)22(26)24(16-17-25)15-7-11-19-8-4-3-5-9-19/h3-12,18,25,27H,15-17H2,1-2H3/b11-7+
• InChIKey: ZWOAZFUJQUMSLT-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(2-hydroxyethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]benzamide
• 别名: N-(2-hydroxyethyl)-3-(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: 13.706788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.319171
• LogD (pH = 7.4): 3.3191707
• Log P: 3.319171
• 摩尔折射率: 107.6581 cm^3
• 极化性: 41.137398 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8