N-[2-(2-ethoxyphenoxy)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase编号: 396874
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: C(=O)(c1ccc(C#CC(O)(C)C)cc1)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C23H27NO4/c1-5-27-20-8-6-7-9-21(20)28-17-16-24(4)22(25)19-12-10-18(11-13-19)14-15-23(2,3)26/h6-13,26H,5,16-17H2,1-4H3
• InChIKey: MTNPJWPGDBRMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.709638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5180705
• LogD (pH = 7.4): 3.5180702
• Log P: 3.5180705
• 摩尔折射率: 108.1986 cm^3
• 极化性: 42.03367 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9