2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide

• ChemBase编号: 73244
• 分子式: C13H17NO4
• 平均质量: 251.27838
• 单一同位素质量: 251.11575803
• SMILES: c1c(c(c(cc1CC=C)C(=O)NCCO)O)OC
• Canonical SMILES: OCCNC(=O)c1cc(CC=C)cc(c1O)OC
• InChI: InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
• InChIKey: UMJHTFHIQDEGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(prop-2-en-1-yl)benzamide
• 别名: Alibendol; 2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propen-1-yl)benzamide; 5-Allyl-2-hydroxy-N-(2-hydroxyethyl)-m-anisamide; Cebera; EB 1856; FC 54; H 3774

登记号

• CAS号: 26750-81-2
• PubChem SID: 162038164
• PubChem CID: 71916

理论计算性质

• Acid pKa: 8.699345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6445221
• LogD (pH = 7.4): 1.6236992
• Log P: 1.6447943
• 摩尔折射率: 69.0568 cm^3
• 极化性: 25.89555 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 97-99°C

安全信息

• 保存条件: -20°C; Refrigerator

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1928

Research Area: Metabolic Disease
Biological Activity:

Toronto Research Chemicals - A535930

An amide analog of Eugenol, and is used therapeutically as an antispasmodic.

参考文献

• Marrero-Ponce, Y., et al.: Bioorg. Med. Chem., 14, 6502 (2006)